[(1S,3R)-3-acetylcyclopentyl]carbamic acid;tert-butyl N-[(1R,3S)-3-acetylcyclopentyl]-N-tert-butylcarbamate

C24H42N2O6 — CID 163321663

IUPAC[(1S,3R)-3-acetylcyclopentyl]carbamic acid;tert-butyl N-[(1R,3S)-3-acetylcyclopentyl]-N-tert-butylcarbamate
SMILESCC(=O)[C@@H]1CC[C@H](NC(=O)O)C1.CC(=O)[C@H]1CC[C@@H](N(C(=O)OC(C)(C)C)C(C)(C)C)C1
InChIInChI=1S/C16H29NO3.C8H13NO3/c1-11(18)12-8-9-13(10-12)17(15(2,3)4)14(19)20-16(5,6)7;1-5(10)6-2-3-7(4-6)9-8(11)12/h12-13H,8-10H2,1-7H3;6-7,9H,2-4H2,1H3,(H,11,12)/t12-,13+;6-,7+/m01/s1
InChIKeyJWICQFOASFDCNN-TWHMNHAGSA-N
MW454.61 g/mol
LogP4.79
Rot. Bonds4

About [(1S,3R)-3-acetylcyclopentyl]carbamic acid;tert-butyl N-[(1R,3S)-3-acetylcyclopentyl]-N-tert-butylcarbamate

[(1S,3R)-3-acetylcyclopentyl]carbamic acid;tert-butyl N-[(1R,3S)-3-acetylcyclopentyl]-N-tert-butylcarbamate (PubChem CID 163321663) has the molecular formula C24H42N2O6 and a molecular weight of 454.61 g/mol. Its IUPAC name is [(1S,3R)-3-acetylcyclopentyl]carbamic acid;tert-butyl N-[(1R,3S)-3-acetylcyclopentyl]-N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1S,3R)-3-acetylcyclopentyl]carbamic acid;tert-butyl N-[(1R,3S)-3-acetylcyclopentyl]-N-tert-butylcarbamate
PubChem CID163321663
Molecular FormulaC24H42N2O6
Molecular Weight454.61 g/mol
Exact Mass454.30
IUPAC Name[(1S,3R)-3-acetylcyclopentyl]carbamic acid;tert-butyl N-[(1R,3S)-3-acetylcyclopentyl]-N-tert-butylcarbamate
SMILESCC(=O)[C@@H]1CC[C@H](NC(=O)O)C1.CC(=O)[C@H]1CC[C@@H](N(C(=O)OC(C)(C)C)C(C)(C)C)C1
InChIInChI=1S/C16H29NO3.C8H13NO3/c1-11(18)12-8-9-13(10-12)17(15(2,3)4)14(19)20-16(5,6)7;1-5(10)6-2-3-7(4-6)9-8(11)12/h12-13H,8-10H2,1-7H3;6-7,9H,2-4H2,1H3,(H,11,12)/t12-,13+;6-,7+/m01/s1
InChIKeyJWICQFOASFDCNN-TWHMNHAGSA-N
XLogP4.79
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-acetylcyclopentyl]carbamic acid;tert-butyl N-[(1R,3S)-3-acetylcyclopentyl]-N-tert-butylcarbamate?
The IUPAC name of [(1S,3R)-3-acetylcyclopentyl]carbamic acid;tert-butyl N-[(1R,3S)-3-acetylcyclopentyl]-N-tert-butylcarbamate (CID 163321663) is [(1S,3R)-3-acetylcyclopentyl]carbamic acid;tert-butyl N-[(1R,3S)-3-acetylcyclopentyl]-N-tert-butylcarbamate.
What is the SMILES notation for [(1S,3R)-3-acetylcyclopentyl]carbamic acid;tert-butyl N-[(1R,3S)-3-acetylcyclopentyl]-N-tert-butylcarbamate?
The canonical SMILES for [(1S,3R)-3-acetylcyclopentyl]carbamic acid;tert-butyl N-[(1R,3S)-3-acetylcyclopentyl]-N-tert-butylcarbamate is CC(=O)[C@@H]1CC[C@H](NC(=O)O)C1.CC(=O)[C@H]1CC[C@@H](N(C(=O)OC(C)(C)C)C(C)(C)C)C1.
What is the InChIKey of [(1S,3R)-3-acetylcyclopentyl]carbamic acid;tert-butyl N-[(1R,3S)-3-acetylcyclopentyl]-N-tert-butylcarbamate?
The InChIKey is JWICQFOASFDCNN-TWHMNHAGSA-N. The full InChI is InChI=1S/C16H29NO3.C8H13NO3/c1-11(18)12-8-9-13(10-12)17(15(2,3)4)14(19)20-16(5,6)7;1-5(10)6-2-3-7(4-6)9-8(11)12/h12-13H,8-10H2,1-7H3;6-7,9H,2-4H2,1H3,(H,11,12)/t12-,13+;6-,7+/m01/s1.
What are the key properties of [(1S,3R)-3-acetylcyclopentyl]carbamic acid;tert-butyl N-[(1R,3S)-3-acetylcyclopentyl]-N-tert-butylcarbamate?
[(1S,3R)-3-acetylcyclopentyl]carbamic acid;tert-butyl N-[(1R,3S)-3-acetylcyclopentyl]-N-tert-butylcarbamate has a molecular weight of 454.61 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-acetylcyclopentyl]carbamic acid;tert-butyl N-[(1R,3S)-3-acetylcyclopentyl]-N-tert-butylcarbamate is sourced from PubChem (CID 163321663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).