4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid

C16H21N3O6 — CID 53337846

IUPAC4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(C(=O)O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H21N3O6/c1-16(2,3)25-15(22)17-11-6-7-18(9-11)12-5-4-10(14(20)21)8-13(12)19(23)24/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyAAWNISLIDKPMRM-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.40
Rot. Bonds4

About 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid

4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid (PubChem CID 53337846) has the molecular formula C16H21N3O6 and a molecular weight of 351.36 g/mol. Its IUPAC name is 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
PubChem CID53337846
Molecular FormulaC16H21N3O6
Molecular Weight351.36 g/mol
Exact Mass351.14
IUPAC Name4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(C(=O)O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H21N3O6/c1-16(2,3)25-15(22)17-11-6-7-18(9-11)12-5-4-10(14(20)21)8-13(12)19(23)24/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyAAWNISLIDKPMRM-UHFFFAOYSA-N
XLogP2.40
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate
CID 69042348
tert-butyl N-[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 53255560
tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 77496342
tert-butyl N-[(3S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 133316274
tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
CID 124584950
tert-butyl N-[[1-[4-(cyclopropanecarbonyl)-2-nitrophenyl]piperidin-3-yl]amino]carbamate
CID 175263698
tert-butyl N-[1-(3-bromo-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 67460423
tert-butyl N-[(3R)-1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 161217893
tert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 100611829
4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrobenzoic acid
CID 102958681
tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate
CID 175930356
tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid?
The IUPAC name of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid (CID 53337846) is 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid?
The canonical SMILES for 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid is CC(C)(C)OC(=O)NC1CCN(c2ccc(C(=O)O)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid?
The InChIKey is AAWNISLIDKPMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6/c1-16(2,3)25-15(22)17-11-6-7-18(9-11)12-5-4-10(14(20)21)8-13(12)19(23)24/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,22)(H,20,21).
What are the key properties of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid?
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid has a molecular weight of 351.36 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid is sourced from PubChem (CID 53337846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).