cis-(1S,3S)-1,2,2-trimethyl-3-[[(2-nitrobenzoyl)amino]carbamoyl]cyclopentane-1-carboxylic acid

C17H21N3O6 — CID 30105563

IUPACcis-(1S,3S)-1,2,2-trimethyl-3-[[(2-nitrobenzoyl)amino]carbamoyl]cyclopentane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])CC[C@]1(C)C(=O)O
InChIInChI=1S/C17H21N3O6/c1-16(2)11(8-9-17(16,3)15(23)24)14(22)19-18-13(21)10-6-4-5-7-12(10)20(25)26/h4-7,11H,8-9H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)/t11-,17-/m1/s1
InChIKeyVCSXXCVSTYYVHF-PIGZYNQJSA-N
MW363.37 g/mol
LogP1.88
Rot. Bonds4

About cis-(1S,3S)-1,2,2-trimethyl-3-[[(2-nitrobenzoyl)amino]carbamoyl]cyclopentane-1-carboxylic acid

cis-(1S,3S)-1,2,2-trimethyl-3-[[(2-nitrobenzoyl)amino]carbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 30105563) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is cis-(1S,3S)-1,2,2-trimethyl-3-[[(2-nitrobenzoyl)amino]carbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-1,2,2-trimethyl-3-[[(2-nitrobenzoyl)amino]carbamoyl]cyclopentane-1-carboxylic acid
PubChem CID30105563
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Namecis-(1S,3S)-1,2,2-trimethyl-3-[[(2-nitrobenzoyl)amino]carbamoyl]cyclopentane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])CC[C@]1(C)C(=O)O
InChIInChI=1S/C17H21N3O6/c1-16(2)11(8-9-17(16,3)15(23)24)14(22)19-18-13(21)10-6-4-5-7-12(10)20(25)26/h4-7,11H,8-9H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)/t11-,17-/m1/s1
InChIKeyVCSXXCVSTYYVHF-PIGZYNQJSA-N
XLogP1.88
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.88
H-Bond Donors ≤ 53
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

2-[(3-carboxy-2,2,3-trimethylcyclopentanecarbonyl)amino]benzoic acid
CID 5070067
2-[[(3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
CID 18552509
7,7-dimethyl-N'-(2-nitrobenzoyl)-2-oxobicyclo[2.2.1]heptane-1-carbohydrazide
CID 18834279
2-nitro-N'-(2-phenylcyclopropanecarbonyl)benzohydrazide
CID 3098905
[(2-nitrobenzoyl)amino]urea
CID 61061190
[(2-nitrobenzoyl)amino]thiourea
CID 65216747
N'-tert-butyl-2-nitrobenzohydrazide
CID 15617770
N'-(2-bromopropanoyl)-2-nitrobenzohydrazide
CID 3809128
N-[2-[2-(2-nitrobenzoyl)hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
CID 4925375
2-nitro-N'-(4-oxo-4-phenylbut-2-en-2-yl)benzohydrazide
CID 4213770
2-[[(3S)-3-methoxycarbonyl-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
CID 5287145
5-[2-(2-nitrobenzoyl)hydrazinyl]-5-oxopentanoic acid
CID 4949721

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-1,2,2-trimethyl-3-[[(2-nitrobenzoyl)amino]carbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3S)-1,2,2-trimethyl-3-[[(2-nitrobenzoyl)amino]carbamoyl]cyclopentane-1-carboxylic acid (CID 30105563) is cis-(1S,3S)-1,2,2-trimethyl-3-[[(2-nitrobenzoyl)amino]carbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3S)-1,2,2-trimethyl-3-[[(2-nitrobenzoyl)amino]carbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3S)-1,2,2-trimethyl-3-[[(2-nitrobenzoyl)amino]carbamoyl]cyclopentane-1-carboxylic acid is CC1(C)[C@@H](C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])CC[C@]1(C)C(=O)O.
What is the InChIKey of cis-(1S,3S)-1,2,2-trimethyl-3-[[(2-nitrobenzoyl)amino]carbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is VCSXXCVSTYYVHF-PIGZYNQJSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-16(2)11(8-9-17(16,3)15(23)24)14(22)19-18-13(21)10-6-4-5-7-12(10)20(25)26/h4-7,11H,8-9H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)/t11-,17-/m1/s1.
What are the key properties of cis-(1S,3S)-1,2,2-trimethyl-3-[[(2-nitrobenzoyl)amino]carbamoyl]cyclopentane-1-carboxylic acid?
cis-(1S,3S)-1,2,2-trimethyl-3-[[(2-nitrobenzoyl)amino]carbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 363.37 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-1,2,2-trimethyl-3-[[(2-nitrobenzoyl)amino]carbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 30105563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).