N,N-diethylethanamine;(1-methylcyclopropyl)methyl (2S)-2-(chloroamino)propanoate;(1-methylcyclopropyl)methyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate

C34H52ClN4O9P — CID 167567204

IUPACN,N-diethylethanamine;(1-methylcyclopropyl)methyl (2S)-2-(chloroamino)propanoate;(1-methylcyclopropyl)methyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
SMILESCCN(CC)CC.C[C@H](NCl)C(=O)OCC1(C)CC1.C[C@H](NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)OCC1(C)CC1
InChIInChI=1S/C20H23N2O7P.C8H14ClNO2.C6H15N/c1-15(19(23)27-14-20(2)12-13-20)21-30(26,28-17-6-4-3-5-7-17)29-18-10-8-16(9-11-18)22(24)25;1-6(10-9)7(11)12-5-8(2)3-4-8;1-4-7(5-2)6-3/h3-11,15H,12-14H2,1-2H3,(H,21,26);6,10H,3-5H2,1-2H3;4-6H2,1-3H3/t15-,30?;6-;/m00./s1
InChIKeyFLBIFKZIZRUKDF-FPCWEUISSA-N
MW727.24 g/mol
LogP7.29
Rot. Bonds17

About N,N-diethylethanamine;(1-methylcyclopropyl)methyl (2S)-2-(chloroamino)propanoate;(1-methylcyclopropyl)methyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate

N,N-diethylethanamine;(1-methylcyclopropyl)methyl (2S)-2-(chloroamino)propanoate;(1-methylcyclopropyl)methyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate (PubChem CID 167567204) has the molecular formula C34H52ClN4O9P and a molecular weight of 727.24 g/mol. Its IUPAC name is N,N-diethylethanamine;(1-methylcyclopropyl)methyl (2S)-2-(chloroamino)propanoate;(1-methylcyclopropyl)methyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound NameN,N-diethylethanamine;(1-methylcyclopropyl)methyl (2S)-2-(chloroamino)propanoate;(1-methylcyclopropyl)methyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
PubChem CID167567204
Molecular FormulaC34H52ClN4O9P
Molecular Weight727.24 g/mol
Exact Mass726.32
IUPAC NameN,N-diethylethanamine;(1-methylcyclopropyl)methyl (2S)-2-(chloroamino)propanoate;(1-methylcyclopropyl)methyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
SMILESCCN(CC)CC.C[C@H](NCl)C(=O)OCC1(C)CC1.C[C@H](NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)OCC1(C)CC1
InChIInChI=1S/C20H23N2O7P.C8H14ClNO2.C6H15N/c1-15(19(23)27-14-20(2)12-13-20)21-30(26,28-17-6-4-3-5-7-17)29-18-10-8-16(9-11-18)22(24)25;1-6(10-9)7(11)12-5-8(2)3-4-8;1-4-7(5-2)6-3/h3-11,15H,12-14H2,1-2H3,(H,21,26);6,10H,3-5H2,1-2H3;4-6H2,1-3H3/t15-,30?;6-;/m00./s1
InChIKeyFLBIFKZIZRUKDF-FPCWEUISSA-N
XLogP7.29
TPSA158.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.24
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N,N-diethylethanamine;(1-methylcyclopropyl)methyl (2S)-2-(chloroamino)propanoate;(1-methylcyclopropyl)methyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
2-ethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 121304098
2-(dimethylamino)ethyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175315294
hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835415
3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835242
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 166731814
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 121344289
3,3-dimethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86711792
cyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835329
(2,2-dimethyloxan-4-yl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835309
[(3R)-1-methylpyrrolidin-3-yl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835605
(1-methylpyrrolidin-3-yl) (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 166063117

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;(1-methylcyclopropyl)methyl (2S)-2-(chloroamino)propanoate;(1-methylcyclopropyl)methyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of N,N-diethylethanamine;(1-methylcyclopropyl)methyl (2S)-2-(chloroamino)propanoate;(1-methylcyclopropyl)methyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate (CID 167567204) is N,N-diethylethanamine;(1-methylcyclopropyl)methyl (2S)-2-(chloroamino)propanoate;(1-methylcyclopropyl)methyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for N,N-diethylethanamine;(1-methylcyclopropyl)methyl (2S)-2-(chloroamino)propanoate;(1-methylcyclopropyl)methyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for N,N-diethylethanamine;(1-methylcyclopropyl)methyl (2S)-2-(chloroamino)propanoate;(1-methylcyclopropyl)methyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate is CCN(CC)CC.C[C@H](NCl)C(=O)OCC1(C)CC1.C[C@H](NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)OCC1(C)CC1.
What is the InChIKey of N,N-diethylethanamine;(1-methylcyclopropyl)methyl (2S)-2-(chloroamino)propanoate;(1-methylcyclopropyl)methyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The InChIKey is FLBIFKZIZRUKDF-FPCWEUISSA-N. The full InChI is InChI=1S/C20H23N2O7P.C8H14ClNO2.C6H15N/c1-15(19(23)27-14-20(2)12-13-20)21-30(26,28-17-6-4-3-5-7-17)29-18-10-8-16(9-11-18)22(24)25;1-6(10-9)7(11)12-5-8(2)3-4-8;1-4-7(5-2)6-3/h3-11,15H,12-14H2,1-2H3,(H,21,26);6,10H,3-5H2,1-2H3;4-6H2,1-3H3/t15-,30?;6-;/m00./s1.
What are the key properties of N,N-diethylethanamine;(1-methylcyclopropyl)methyl (2S)-2-(chloroamino)propanoate;(1-methylcyclopropyl)methyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
N,N-diethylethanamine;(1-methylcyclopropyl)methyl (2S)-2-(chloroamino)propanoate;(1-methylcyclopropyl)methyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate has a molecular weight of 727.24 g/mol, XLogP of 7.29, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;(1-methylcyclopropyl)methyl (2S)-2-(chloroamino)propanoate;(1-methylcyclopropyl)methyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 167567204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).