1-[(1R,3S)-3-cyanocyclopentyl]-3-(1,4-oxazepan-2-ylmethyl)urea

C13H22N4O2 — CID 128888612

IUPAC1-[(1R,3S)-3-cyanocyclopentyl]-3-(1,4-oxazepan-2-ylmethyl)urea
SMILESN#C[C@H]1CC[C@@H](NC(=O)NCC2CNCCCO2)C1
InChIInChI=1S/C13H22N4O2/c14-7-10-2-3-11(6-10)17-13(18)16-9-12-8-15-4-1-5-19-12/h10-12,15H,1-6,8-9H2,(H2,16,17,18)/t10-,11+,12?/m0/s1
InChIKeyDRPZSSZDDWAKDH-WIKAKEFZSA-N
MW266.34 g/mol
LogP0.36
Rot. Bonds3

About 1-[(1R,3S)-3-cyanocyclopentyl]-3-(1,4-oxazepan-2-ylmethyl)urea

1-[(1R,3S)-3-cyanocyclopentyl]-3-(1,4-oxazepan-2-ylmethyl)urea (PubChem CID 128888612) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[(1R,3S)-3-cyanocyclopentyl]-3-(1,4-oxazepan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(1R,3S)-3-cyanocyclopentyl]-3-(1,4-oxazepan-2-ylmethyl)urea
PubChem CID128888612
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name1-[(1R,3S)-3-cyanocyclopentyl]-3-(1,4-oxazepan-2-ylmethyl)urea
SMILESN#C[C@H]1CC[C@@H](NC(=O)NCC2CNCCCO2)C1
InChIInChI=1S/C13H22N4O2/c14-7-10-2-3-11(6-10)17-13(18)16-9-12-8-15-4-1-5-19-12/h10-12,15H,1-6,8-9H2,(H2,16,17,18)/t10-,11+,12?/m0/s1
InChIKeyDRPZSSZDDWAKDH-WIKAKEFZSA-N
XLogP0.36
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-cyanocyclopentyl]-3-(1,4-oxazepan-2-ylmethyl)urea?
The IUPAC name of 1-[(1R,3S)-3-cyanocyclopentyl]-3-(1,4-oxazepan-2-ylmethyl)urea (CID 128888612) is 1-[(1R,3S)-3-cyanocyclopentyl]-3-(1,4-oxazepan-2-ylmethyl)urea.
What is the SMILES notation for 1-[(1R,3S)-3-cyanocyclopentyl]-3-(1,4-oxazepan-2-ylmethyl)urea?
The canonical SMILES for 1-[(1R,3S)-3-cyanocyclopentyl]-3-(1,4-oxazepan-2-ylmethyl)urea is N#C[C@H]1CC[C@@H](NC(=O)NCC2CNCCCO2)C1.
What is the InChIKey of 1-[(1R,3S)-3-cyanocyclopentyl]-3-(1,4-oxazepan-2-ylmethyl)urea?
The InChIKey is DRPZSSZDDWAKDH-WIKAKEFZSA-N. The full InChI is InChI=1S/C13H22N4O2/c14-7-10-2-3-11(6-10)17-13(18)16-9-12-8-15-4-1-5-19-12/h10-12,15H,1-6,8-9H2,(H2,16,17,18)/t10-,11+,12?/m0/s1.
What are the key properties of 1-[(1R,3S)-3-cyanocyclopentyl]-3-(1,4-oxazepan-2-ylmethyl)urea?
1-[(1R,3S)-3-cyanocyclopentyl]-3-(1,4-oxazepan-2-ylmethyl)urea has a molecular weight of 266.34 g/mol, XLogP of 0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-cyanocyclopentyl]-3-(1,4-oxazepan-2-ylmethyl)urea is sourced from PubChem (CID 128888612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).