[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid

C12H15N3O4 — CID 67148678

IUPAC[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid
SMILESO=C(O)NC[C@H]1CCN(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C12H15N3O4/c16-12(17)13-7-9-5-6-14(8-9)10-1-3-11(4-2-10)15(18)19/h1-4,9,13H,5-8H2,(H,16,17)/t9-/m1/s1
InChIKeyFHMAYXDXZYXOIC-SECBINFHSA-N
MW265.27 g/mol
LogP1.69
Rot. Bonds4

About [(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid

[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid (PubChem CID 67148678) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is [(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid
PubChem CID67148678
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid
SMILESO=C(O)NC[C@H]1CCN(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C12H15N3O4/c16-12(17)13-7-9-5-6-14(8-9)10-1-3-11(4-2-10)15(18)19/h1-4,9,13H,5-8H2,(H,16,17)/t9-/m1/s1
InChIKeyFHMAYXDXZYXOIC-SECBINFHSA-N
XLogP1.69
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

[1-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]methylcarbamic acid
CID 174219760
N-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]acetamide
CID 133274968
[1-(4-nitrophenyl)pyrrolidin-3-yl]methanol
CID 62370454
1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63032721
[2-methyl-1-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-yl]carbamic acid
CID 175034758
2-(2-nitrophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
CID 43064994
5-nitro-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]pyridin-2-amine
CID 36833284
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-nitropyrimidin-2-amine
CID 75455214
2-(4-nitrophenyl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide
CID 121108772
1-(3-nitrophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazole-3-carboxamide
CID 55678999
ethane;[1-(4-nitrophenyl)piperidin-3-yl]methanol
CID 144806851
N-[1-(4-nitrophenyl)pyrrolidin-3-yl]propanamide
CID 91082159

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid?
The IUPAC name of [(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid (CID 67148678) is [(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid.
What is the SMILES notation for [(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid?
The canonical SMILES for [(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid is O=C(O)NC[C@H]1CCN(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of [(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid?
The InChIKey is FHMAYXDXZYXOIC-SECBINFHSA-N. The full InChI is InChI=1S/C12H15N3O4/c16-12(17)13-7-9-5-6-14(8-9)10-1-3-11(4-2-10)15(18)19/h1-4,9,13H,5-8H2,(H,16,17)/t9-/m1/s1.
What are the key properties of [(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid?
[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid has a molecular weight of 265.27 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 67148678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).