1-[(3S)-3-(cycloheptylamino)pyrrolidin-1-yl]propan-1-one

C14H26N2O — CID 97095100

IUPAC1-[(3S)-3-(cycloheptylamino)pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](NC2CCCCCC2)C1
InChIInChI=1S/C14H26N2O/c1-2-14(17)16-10-9-13(11-16)15-12-7-5-3-4-6-8-12/h12-13,15H,2-11H2,1H3/t13-/m0/s1
InChIKeyMQNIEGMORVAPPB-ZDUSSCGKSA-N
MW238.37 g/mol
LogP2.31
Rot. Bonds3

About 1-[(3S)-3-(cycloheptylamino)pyrrolidin-1-yl]propan-1-one

1-[(3S)-3-(cycloheptylamino)pyrrolidin-1-yl]propan-1-one (PubChem CID 97095100) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 1-[(3S)-3-(cycloheptylamino)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(cycloheptylamino)pyrrolidin-1-yl]propan-1-one
PubChem CID97095100
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name1-[(3S)-3-(cycloheptylamino)pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](NC2CCCCCC2)C1
InChIInChI=1S/C14H26N2O/c1-2-14(17)16-10-9-13(11-16)15-12-7-5-3-4-6-8-12/h12-13,15H,2-11H2,1H3/t13-/m0/s1
InChIKeyMQNIEGMORVAPPB-ZDUSSCGKSA-N
XLogP2.31
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(cycloheptylamino)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-(cycloheptylamino)pyrrolidin-1-yl]propan-1-one (CID 97095100) is 1-[(3S)-3-(cycloheptylamino)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-(cycloheptylamino)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-(cycloheptylamino)pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](NC2CCCCCC2)C1.
What is the InChIKey of 1-[(3S)-3-(cycloheptylamino)pyrrolidin-1-yl]propan-1-one?
The InChIKey is MQNIEGMORVAPPB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H26N2O/c1-2-14(17)16-10-9-13(11-16)15-12-7-5-3-4-6-8-12/h12-13,15H,2-11H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-(cycloheptylamino)pyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-(cycloheptylamino)pyrrolidin-1-yl]propan-1-one has a molecular weight of 238.37 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(cycloheptylamino)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 97095100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).