cis-(1S,3R)-3-[tert-butyl(prop-2-enyl)carbamoyl]cyclopentane-1-carboxylic acid

C14H23NO3 — CID 114092712

IUPACcis-(1S,3R)-3-[tert-butyl(prop-2-enyl)carbamoyl]cyclopentane-1-carboxylic acid
SMILESC=CCN(C(=O)[C@@H]1CC[C@H](C(=O)O)C1)C(C)(C)C
InChIInChI=1S/C14H23NO3/c1-5-8-15(14(2,3)4)12(16)10-6-7-11(9-10)13(17)18/h5,10-11H,1,6-9H2,2-4H3,(H,17,18)/t10-,11+/m1/s1
InChIKeyICGZADKVZCOVDD-MNOVXSKESA-N
MW253.34 g/mol
LogP2.30
Rot. Bonds4

About cis-(1S,3R)-3-[tert-butyl(prop-2-enyl)carbamoyl]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[tert-butyl(prop-2-enyl)carbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 114092712) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is cis-(1S,3R)-3-[tert-butyl(prop-2-enyl)carbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[tert-butyl(prop-2-enyl)carbamoyl]cyclopentane-1-carboxylic acid
PubChem CID114092712
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Namecis-(1S,3R)-3-[tert-butyl(prop-2-enyl)carbamoyl]cyclopentane-1-carboxylic acid
SMILESC=CCN(C(=O)[C@@H]1CC[C@H](C(=O)O)C1)C(C)(C)C
InChIInChI=1S/C14H23NO3/c1-5-8-15(14(2,3)4)12(16)10-6-7-11(9-10)13(17)18/h5,10-11H,1,6-9H2,2-4H3,(H,17,18)/t10-,11+/m1/s1
InChIKeyICGZADKVZCOVDD-MNOVXSKESA-N
XLogP2.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
cis-(1R,3S)-3-[[ethyl(prop-2-enyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 106319921
2-[bis(prop-2-enyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114390269
cis-(1R,3S)-3-ethenylcyclopentane-1-carboxylic acid
CID 11240528
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893
3-[ethyl(2-methylprop-2-enyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103549871
cyclohexane-1,4-dicarboxylic acid;prop-1-ene
CID 70631081
3-[methyl(pentan-3-yl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103549901
4-[tert-butyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 115165540
3-(but-3-enylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103551169
3-[butan-2-yl(ethyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103549713
[(E)-3-oxobut-1-enyl] N-tert-butyl-N-prop-2-enylcarbamate
CID 177106046

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[tert-butyl(prop-2-enyl)carbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[tert-butyl(prop-2-enyl)carbamoyl]cyclopentane-1-carboxylic acid (CID 114092712) is cis-(1S,3R)-3-[tert-butyl(prop-2-enyl)carbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[tert-butyl(prop-2-enyl)carbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[tert-butyl(prop-2-enyl)carbamoyl]cyclopentane-1-carboxylic acid is C=CCN(C(=O)[C@@H]1CC[C@H](C(=O)O)C1)C(C)(C)C.
What is the InChIKey of cis-(1S,3R)-3-[tert-butyl(prop-2-enyl)carbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is ICGZADKVZCOVDD-MNOVXSKESA-N. The full InChI is InChI=1S/C14H23NO3/c1-5-8-15(14(2,3)4)12(16)10-6-7-11(9-10)13(17)18/h5,10-11H,1,6-9H2,2-4H3,(H,17,18)/t10-,11+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[tert-butyl(prop-2-enyl)carbamoyl]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[tert-butyl(prop-2-enyl)carbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 253.34 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[tert-butyl(prop-2-enyl)carbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114092712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).