[1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid

C33H39N3O7 — CID 68695225

IUPAC[1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid
SMILESCCOC(CN(C(=O)C(Cc1ccc([N+](=O)[O-])cc1)N(CC1c2ccccc2-c2ccccc21)C(=O)O)C(C)C)OCC
InChIInChI=1S/C33H39N3O7/c1-5-42-31(43-6-2)21-34(22(3)4)32(37)30(19-23-15-17-24(18-16-23)36(40)41)35(33(38)39)20-29-27-13-9-7-11-25(27)26-12-8-10-14-28(26)29/h7-18,22,29-31H,5-6,19-21H2,1-4H3,(H,38,39)
InChIKeySWKFIVYJQVELAI-UHFFFAOYSA-N
MW589.69 g/mol
LogP5.93
Rot. Bonds14

About [1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid

[1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid (PubChem CID 68695225) has the molecular formula C33H39N3O7 and a molecular weight of 589.69 g/mol. Its IUPAC name is [1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid.

Molecular Properties

Compound Name[1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid
PubChem CID68695225
Molecular FormulaC33H39N3O7
Molecular Weight589.69 g/mol
Exact Mass589.28
IUPAC Name[1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid
SMILESCCOC(CN(C(=O)C(Cc1ccc([N+](=O)[O-])cc1)N(CC1c2ccccc2-c2ccccc21)C(=O)O)C(C)C)OCC
InChIInChI=1S/C33H39N3O7/c1-5-42-31(43-6-2)21-34(22(3)4)32(37)30(19-23-15-17-24(18-16-23)36(40)41)35(33(38)39)20-29-27-13-9-7-11-25(27)26-12-8-10-14-28(26)29/h7-18,22,29-31H,5-6,19-21H2,1-4H3,(H,38,39)
InChIKeySWKFIVYJQVELAI-UHFFFAOYSA-N
XLogP5.93
TPSA122.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 90712690
[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-prop-2-enylcarbamic acid
CID 67339533
2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 76853877
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 2756116
3-amino-N-[(4-nitrophenyl)methyl]-N-propan-2-ylpropanamide
CID 119302700
2-(dimethylamino)-3-(4-nitrophenyl)-1-phenylpropan-1-one
CID 12727858
3-amino-2-methyl-N-[(4-nitrophenyl)methyl]-3-phenyl-N-propan-2-ylpropanamide
CID 119747750
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 75218117
(2S)-2-[benzyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100737151
N-ethyl-4-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 101069481
benzyl-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid
CID 23385504
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid
CID 155906158

Frequently Asked Questions

What is the IUPAC name of [1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid?
The IUPAC name of [1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid (CID 68695225) is [1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid.
What is the SMILES notation for [1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid?
The canonical SMILES for [1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid is CCOC(CN(C(=O)C(Cc1ccc([N+](=O)[O-])cc1)N(CC1c2ccccc2-c2ccccc21)C(=O)O)C(C)C)OCC.
What is the InChIKey of [1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid?
The InChIKey is SWKFIVYJQVELAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O7/c1-5-42-31(43-6-2)21-34(22(3)4)32(37)30(19-23-15-17-24(18-16-23)36(40)41)35(33(38)39)20-29-27-13-9-7-11-25(27)26-12-8-10-14-28(26)29/h7-18,22,29-31H,5-6,19-21H2,1-4H3,(H,38,39).
What are the key properties of [1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid?
[1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid has a molecular weight of 589.69 g/mol, XLogP of 5.93, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid is sourced from PubChem (CID 68695225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).