(1-methylpyrrolidin-3-yl) (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate

C20H24N3O7P — CID 166063117

IUPAC(1-methylpyrrolidin-3-yl) (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC1CCN(C)C1
InChIInChI=1S/C20H24N3O7P/c1-15(20(24)28-19-12-13-22(2)14-19)21-31(27,29-17-6-4-3-5-7-17)30-18-10-8-16(9-11-18)23(25)26/h3-11,15,19H,12-14H2,1-2H3,(H,21,27)/t15-,19?,31?/m0/s1
InChIKeyZCBQCCJBLKVLSQ-IUYOLWCDSA-N
MW449.40 g/mol
LogP3.39
Rot. Bonds9

About (1-methylpyrrolidin-3-yl) (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate

(1-methylpyrrolidin-3-yl) (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate (PubChem CID 166063117) has the molecular formula C20H24N3O7P and a molecular weight of 449.40 g/mol. Its IUPAC name is (1-methylpyrrolidin-3-yl) (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name(1-methylpyrrolidin-3-yl) (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
PubChem CID166063117
Molecular FormulaC20H24N3O7P
Molecular Weight449.40 g/mol
Exact Mass449.14
IUPAC Name(1-methylpyrrolidin-3-yl) (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC1CCN(C)C1
InChIInChI=1S/C20H24N3O7P/c1-15(20(24)28-19-12-13-22(2)14-19)21-31(27,29-17-6-4-3-5-7-17)30-18-10-8-16(9-11-18)23(25)26/h3-11,15,19H,12-14H2,1-2H3,(H,21,27)/t15-,19?,31?/m0/s1
InChIKeyZCBQCCJBLKVLSQ-IUYOLWCDSA-N
XLogP3.39
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-methylpyrrolidin-3-yl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835605
cyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835329
[4-(trifluoromethyl)cyclohexyl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835301
(2,2-dimethyloxan-4-yl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835309
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 166731814
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 121344289
cyclobutyl (2S)-2-aminopropanoate;cyclobutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;dichlorophosphorylmethane;4-nitrophenol;hydrochloride
CID 158785879
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835415
3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835242
2-ethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 121304098
3,3-dimethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86711792

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrolidin-3-yl) (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of (1-methylpyrrolidin-3-yl) (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate (CID 166063117) is (1-methylpyrrolidin-3-yl) (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for (1-methylpyrrolidin-3-yl) (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for (1-methylpyrrolidin-3-yl) (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC1CCN(C)C1.
What is the InChIKey of (1-methylpyrrolidin-3-yl) (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The InChIKey is ZCBQCCJBLKVLSQ-IUYOLWCDSA-N. The full InChI is InChI=1S/C20H24N3O7P/c1-15(20(24)28-19-12-13-22(2)14-19)21-31(27,29-17-6-4-3-5-7-17)30-18-10-8-16(9-11-18)23(25)26/h3-11,15,19H,12-14H2,1-2H3,(H,21,27)/t15-,19?,31?/m0/s1.
What are the key properties of (1-methylpyrrolidin-3-yl) (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
(1-methylpyrrolidin-3-yl) (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate has a molecular weight of 449.40 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrolidin-3-yl) (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166063117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).