cis-(1S,3S)-1,2,2-trimethyl-3-[[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]carbamoyl]cyclopentane-1-carboxylic acid

C17H26N2O4 — CID 6543629

IUPACcis-(1S,3S)-1,2,2-trimethyl-3-[[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]carbamoyl]cyclopentane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)NNC(=O)[C@@H]2CC23CCC3)CC[C@]1(C)C(=O)O
InChIInChI=1S/C17H26N2O4/c1-15(2)10(5-8-16(15,3)14(22)23)12(20)18-19-13(21)11-9-17(11)6-4-7-17/h10-11H,4-9H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t10-,11+,16-/m1/s1
InChIKeyZLMAKDIFBKUXJD-OHUAYANFSA-N
MW322.41 g/mol
LogP1.85
Rot. Bonds3

About cis-(1S,3S)-1,2,2-trimethyl-3-[[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]carbamoyl]cyclopentane-1-carboxylic acid

cis-(1S,3S)-1,2,2-trimethyl-3-[[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]carbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 6543629) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is cis-(1S,3S)-1,2,2-trimethyl-3-[[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]carbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-1,2,2-trimethyl-3-[[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]carbamoyl]cyclopentane-1-carboxylic acid
PubChem CID6543629
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Namecis-(1S,3S)-1,2,2-trimethyl-3-[[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]carbamoyl]cyclopentane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)NNC(=O)[C@@H]2CC23CCC3)CC[C@]1(C)C(=O)O
InChIInChI=1S/C17H26N2O4/c1-15(2)10(5-8-16(15,3)14(22)23)12(20)18-19-13(21)11-9-17(11)6-4-7-17/h10-11H,4-9H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t10-,11+,16-/m1/s1
InChIKeyZLMAKDIFBKUXJD-OHUAYANFSA-N
XLogP1.85
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N'-acetylspiro[2.3]hexane-2-carbohydrazide
CID 840558
3-(dimethylaminocarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 3114926
cis-(1R,3R)-3-(dimethylaminocarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 794349
trans-(1R,3S)-3-[[(2-chlorobenzoyl)amino]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 7037597
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
1,2,2-trimethyl-3-(pyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 5268669
cis-(1S,3S)-1,2,2-trimethyl-3-[[(2-nitrobenzoyl)amino]carbamoyl]cyclopentane-1-carboxylic acid
CID 30105563
trans-(1S,3R)-3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 764296
trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 721280
4-[[(1S,3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
CID 679658
trans-(1R,3S)-3-[(2,6-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 3051753

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-1,2,2-trimethyl-3-[[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]carbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3S)-1,2,2-trimethyl-3-[[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]carbamoyl]cyclopentane-1-carboxylic acid (CID 6543629) is cis-(1S,3S)-1,2,2-trimethyl-3-[[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]carbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3S)-1,2,2-trimethyl-3-[[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]carbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3S)-1,2,2-trimethyl-3-[[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]carbamoyl]cyclopentane-1-carboxylic acid is CC1(C)[C@@H](C(=O)NNC(=O)[C@@H]2CC23CCC3)CC[C@]1(C)C(=O)O.
What is the InChIKey of cis-(1S,3S)-1,2,2-trimethyl-3-[[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]carbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is ZLMAKDIFBKUXJD-OHUAYANFSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-15(2)10(5-8-16(15,3)14(22)23)12(20)18-19-13(21)11-9-17(11)6-4-7-17/h10-11H,4-9H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t10-,11+,16-/m1/s1.
What are the key properties of cis-(1S,3S)-1,2,2-trimethyl-3-[[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]carbamoyl]cyclopentane-1-carboxylic acid?
cis-(1S,3S)-1,2,2-trimethyl-3-[[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]carbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 322.41 g/mol, XLogP of 1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-1,2,2-trimethyl-3-[[[(2R)-spiro[2.3]hexane-2-carbonyl]amino]carbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 6543629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).