3-[(5-chloro-2-nitrophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C17H21ClN2O6 — CID 113248966

IUPAC3-[(5-chloro-2-nitrophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cc(Cl)ccc2[N+](=O)[O-])(C(=O)O)C1
InChIInChI=1S/C17H21ClN2O6/c1-16(2,3)26-15(23)19-7-6-17(10-19,14(21)22)9-11-8-12(18)4-5-13(11)20(24)25/h4-5,8H,6-7,9-10H2,1-3H3,(H,21,22)
InChIKeyNDLBUQYIPNPHLV-UHFFFAOYSA-N
MW384.82 g/mol
LogP3.50
Rot. Bonds4

About 3-[(5-chloro-2-nitrophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

3-[(5-chloro-2-nitrophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 113248966) has the molecular formula C17H21ClN2O6 and a molecular weight of 384.82 g/mol. Its IUPAC name is 3-[(5-chloro-2-nitrophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-nitrophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID113248966
Molecular FormulaC17H21ClN2O6
Molecular Weight384.82 g/mol
Exact Mass384.11
IUPAC Name3-[(5-chloro-2-nitrophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cc(Cl)ccc2[N+](=O)[O-])(C(=O)O)C1
InChIInChI=1S/C17H21ClN2O6/c1-16(2,3)26-15(23)19-7-6-17(10-19,14(21)22)9-11-8-12(18)4-5-13(11)20(24)25/h4-5,8H,6-7,9-10H2,1-3H3,(H,21,22)
InChIKeyNDLBUQYIPNPHLV-UHFFFAOYSA-N
XLogP3.50
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-O-tert-butyl 4-O-ethyl 4-[(5-chloro-2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate
CID 59165785
1-[(5-chloro-2-nitrophenyl)methyl]cycloheptane-1-carboxylic acid
CID 79555522
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 103719549
3-[(2-bromo-5-methoxyphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 113241112
1-O-tert-butyl 4-O-ethyl 4-[(2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate
CID 54074348
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 103719545
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 103719560
3-but-3-ynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 79426039
azane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid
CID 135322720
4-[(2-aminophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074216
3-(2-cyclopropylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 79425073
3-(chloromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 121003905

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-nitrophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-[(5-chloro-2-nitrophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 113248966) is 3-[(5-chloro-2-nitrophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-[(5-chloro-2-nitrophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-[(5-chloro-2-nitrophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC(Cc2cc(Cl)ccc2[N+](=O)[O-])(C(=O)O)C1.
What is the InChIKey of 3-[(5-chloro-2-nitrophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NDLBUQYIPNPHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O6/c1-16(2,3)26-15(23)19-7-6-17(10-19,14(21)22)9-11-8-12(18)4-5-13(11)20(24)25/h4-5,8H,6-7,9-10H2,1-3H3,(H,21,22).
What are the key properties of 3-[(5-chloro-2-nitrophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
3-[(5-chloro-2-nitrophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 384.82 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-nitrophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 113248966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).