[(3aR,4S,6aS)-2-(2,2-dimethyl-1-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid

C19H28N2O2 — CID 66590516

IUPAC[(3aR,4S,6aS)-2-(2,2-dimethyl-1-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid
SMILESCC(C)(C)C(c1ccccc1)N1C[C@H]2CC[C@H](NC(=O)O)[C@H]2C1
InChIInChI=1S/C19H28N2O2/c1-19(2,3)17(13-7-5-4-6-8-13)21-11-14-9-10-16(15(14)12-21)20-18(22)23/h4-8,14-17,20H,9-12H2,1-3H3,(H,22,23)/t14-,15+,16+,17?/m1/s1
InChIKeyGGJALFPRAUVAEE-WTYVYLTKSA-N
MW316.44 g/mol
LogP3.75
Rot. Bonds3

About [(3aR,4S,6aS)-2-(2,2-dimethyl-1-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid

[(3aR,4S,6aS)-2-(2,2-dimethyl-1-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid (PubChem CID 66590516) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is [(3aR,4S,6aS)-2-(2,2-dimethyl-1-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid.

Molecular Properties

Compound Name[(3aR,4S,6aS)-2-(2,2-dimethyl-1-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid
PubChem CID66590516
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name[(3aR,4S,6aS)-2-(2,2-dimethyl-1-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid
SMILESCC(C)(C)C(c1ccccc1)N1C[C@H]2CC[C@H](NC(=O)O)[C@H]2C1
InChIInChI=1S/C19H28N2O2/c1-19(2,3)17(13-7-5-4-6-8-13)21-11-14-9-10-16(15(14)12-21)20-18(22)23/h4-8,14-17,20H,9-12H2,1-3H3,(H,22,23)/t14-,15+,16+,17?/m1/s1
InChIKeyGGJALFPRAUVAEE-WTYVYLTKSA-N
XLogP3.75
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(3aR,4S,6aS)-2-(2,2-dimethyl-1-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-2-(2,2-dimethyl-1-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid?
The IUPAC name of [(3aR,4S,6aS)-2-(2,2-dimethyl-1-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid (CID 66590516) is [(3aR,4S,6aS)-2-(2,2-dimethyl-1-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid.
What is the SMILES notation for [(3aR,4S,6aS)-2-(2,2-dimethyl-1-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid?
The canonical SMILES for [(3aR,4S,6aS)-2-(2,2-dimethyl-1-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid is CC(C)(C)C(c1ccccc1)N1C[C@H]2CC[C@H](NC(=O)O)[C@H]2C1.
What is the InChIKey of [(3aR,4S,6aS)-2-(2,2-dimethyl-1-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid?
The InChIKey is GGJALFPRAUVAEE-WTYVYLTKSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-19(2,3)17(13-7-5-4-6-8-13)21-11-14-9-10-16(15(14)12-21)20-18(22)23/h4-8,14-17,20H,9-12H2,1-3H3,(H,22,23)/t14-,15+,16+,17?/m1/s1.
What are the key properties of [(3aR,4S,6aS)-2-(2,2-dimethyl-1-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid?
[(3aR,4S,6aS)-2-(2,2-dimethyl-1-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid has a molecular weight of 316.44 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-2-(2,2-dimethyl-1-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid is sourced from PubChem (CID 66590516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).