1-[4-[(3S)-1-tert-butylpyrrolidine-3-carbonyl]piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)propan-1-one

C24H43N3O2 — CID 138742771

IUPAC1-[4-[(3S)-1-tert-butylpyrrolidine-3-carbonyl]piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)propan-1-one
SMILESCC1(C)CCC(CCC(=O)N2CCN(C(=O)[C@H]3CCN(C(C)(C)C)C3)CC2)CC1
InChIInChI=1S/C24H43N3O2/c1-23(2,3)27-13-10-20(18-27)22(29)26-16-14-25(15-17-26)21(28)7-6-19-8-11-24(4,5)12-9-19/h19-20H,6-18H2,1-5H3/t20-/m0/s1
InChIKeySUTOOGBZYPIDLS-FQEVSTJZSA-N
MW405.63 g/mol
LogP3.77
Rot. Bonds4

About 1-[4-[(3S)-1-tert-butylpyrrolidine-3-carbonyl]piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)propan-1-one

1-[4-[(3S)-1-tert-butylpyrrolidine-3-carbonyl]piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)propan-1-one (PubChem CID 138742771) has the molecular formula C24H43N3O2 and a molecular weight of 405.63 g/mol. Its IUPAC name is 1-[4-[(3S)-1-tert-butylpyrrolidine-3-carbonyl]piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(3S)-1-tert-butylpyrrolidine-3-carbonyl]piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)propan-1-one
PubChem CID138742771
Molecular FormulaC24H43N3O2
Molecular Weight405.63 g/mol
Exact Mass405.34
IUPAC Name1-[4-[(3S)-1-tert-butylpyrrolidine-3-carbonyl]piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)propan-1-one
SMILESCC1(C)CCC(CCC(=O)N2CCN(C(=O)[C@H]3CCN(C(C)(C)C)C3)CC2)CC1
InChIInChI=1S/C24H43N3O2/c1-23(2,3)27-13-10-20(18-27)22(29)26-16-14-25(15-17-26)21(28)7-6-19-8-11-24(4,5)12-9-19/h19-20H,6-18H2,1-5H3/t20-/m0/s1
InChIKeySUTOOGBZYPIDLS-FQEVSTJZSA-N
XLogP3.77
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.63
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-1-tert-butylpyrrolidine-3-carbonyl]piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)propan-1-one?
The IUPAC name of 1-[4-[(3S)-1-tert-butylpyrrolidine-3-carbonyl]piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)propan-1-one (CID 138742771) is 1-[4-[(3S)-1-tert-butylpyrrolidine-3-carbonyl]piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)propan-1-one.
What is the SMILES notation for 1-[4-[(3S)-1-tert-butylpyrrolidine-3-carbonyl]piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)propan-1-one?
The canonical SMILES for 1-[4-[(3S)-1-tert-butylpyrrolidine-3-carbonyl]piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)propan-1-one is CC1(C)CCC(CCC(=O)N2CCN(C(=O)[C@H]3CCN(C(C)(C)C)C3)CC2)CC1.
What is the InChIKey of 1-[4-[(3S)-1-tert-butylpyrrolidine-3-carbonyl]piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)propan-1-one?
The InChIKey is SUTOOGBZYPIDLS-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H43N3O2/c1-23(2,3)27-13-10-20(18-27)22(29)26-16-14-25(15-17-26)21(28)7-6-19-8-11-24(4,5)12-9-19/h19-20H,6-18H2,1-5H3/t20-/m0/s1.
What are the key properties of 1-[4-[(3S)-1-tert-butylpyrrolidine-3-carbonyl]piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)propan-1-one?
1-[4-[(3S)-1-tert-butylpyrrolidine-3-carbonyl]piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)propan-1-one has a molecular weight of 405.63 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-1-tert-butylpyrrolidine-3-carbonyl]piperazin-1-yl]-3-(4,4-dimethylcyclohexyl)propan-1-one is sourced from PubChem (CID 138742771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).