1-[(3S)-1-cycloheptylpyrrolidin-3-yl]-3-ethylurea

C14H27N3O — CID 97028934

IUPAC1-[(3S)-1-cycloheptylpyrrolidin-3-yl]-3-ethylurea
SMILESCCNC(=O)N[C@H]1CCN(C2CCCCCC2)C1
InChIInChI=1S/C14H27N3O/c1-2-15-14(18)16-12-9-10-17(11-12)13-7-5-3-4-6-8-13/h12-13H,2-11H2,1H3,(H2,15,16,18)/t12-/m0/s1
InChIKeyZFRPKSDNGSTCRT-LBPRGKRZSA-N
MW253.39 g/mol
LogP2.10
Rot. Bonds3

About 1-[(3S)-1-cycloheptylpyrrolidin-3-yl]-3-ethylurea

1-[(3S)-1-cycloheptylpyrrolidin-3-yl]-3-ethylurea (PubChem CID 97028934) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is 1-[(3S)-1-cycloheptylpyrrolidin-3-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[(3S)-1-cycloheptylpyrrolidin-3-yl]-3-ethylurea
PubChem CID97028934
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name1-[(3S)-1-cycloheptylpyrrolidin-3-yl]-3-ethylurea
SMILESCCNC(=O)N[C@H]1CCN(C2CCCCCC2)C1
InChIInChI=1S/C14H27N3O/c1-2-15-14(18)16-12-9-10-17(11-12)13-7-5-3-4-6-8-13/h12-13H,2-11H2,1H3,(H2,15,16,18)/t12-/m0/s1
InChIKeyZFRPKSDNGSTCRT-LBPRGKRZSA-N
XLogP2.10
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-cycloheptylpyrrolidin-3-yl]-3-ethylurea?
The IUPAC name of 1-[(3S)-1-cycloheptylpyrrolidin-3-yl]-3-ethylurea (CID 97028934) is 1-[(3S)-1-cycloheptylpyrrolidin-3-yl]-3-ethylurea.
What is the SMILES notation for 1-[(3S)-1-cycloheptylpyrrolidin-3-yl]-3-ethylurea?
The canonical SMILES for 1-[(3S)-1-cycloheptylpyrrolidin-3-yl]-3-ethylurea is CCNC(=O)N[C@H]1CCN(C2CCCCCC2)C1.
What is the InChIKey of 1-[(3S)-1-cycloheptylpyrrolidin-3-yl]-3-ethylurea?
The InChIKey is ZFRPKSDNGSTCRT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H27N3O/c1-2-15-14(18)16-12-9-10-17(11-12)13-7-5-3-4-6-8-13/h12-13H,2-11H2,1H3,(H2,15,16,18)/t12-/m0/s1.
What are the key properties of 1-[(3S)-1-cycloheptylpyrrolidin-3-yl]-3-ethylurea?
1-[(3S)-1-cycloheptylpyrrolidin-3-yl]-3-ethylurea has a molecular weight of 253.39 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-cycloheptylpyrrolidin-3-yl]-3-ethylurea is sourced from PubChem (CID 97028934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).