(4S)-2-[(Z)-3-[(3S,4S)-3-amino-4-(fluoromethyl)pyrrolidin-1-yl]but-1-enyl]cyclohexene-1,4-diamine

C15H27FN4 — CID 153402403

IUPAC(4S)-2-[(Z)-3-[(3S,4S)-3-amino-4-(fluoromethyl)pyrrolidin-1-yl]but-1-enyl]cyclohexene-1,4-diamine
SMILESCC(/C=C\C1=C(N)CC[C@H](N)C1)N1C[C@H](CF)[C@H](N)C1
InChIInChI=1S/C15H27FN4/c1-10(20-8-12(7-16)15(19)9-20)2-3-11-6-13(17)4-5-14(11)18/h2-3,10,12-13,15H,4-9,17-19H2,1H3/b3-2-/t10?,12-,13-,15+/m0/s1
InChIKeyPSYXSUZESZTROB-INCKLUIWSA-N
MW282.41 g/mol
LogP0.88
Rot. Bonds4

About (4S)-2-[(Z)-3-[(3S,4S)-3-amino-4-(fluoromethyl)pyrrolidin-1-yl]but-1-enyl]cyclohexene-1,4-diamine

(4S)-2-[(Z)-3-[(3S,4S)-3-amino-4-(fluoromethyl)pyrrolidin-1-yl]but-1-enyl]cyclohexene-1,4-diamine (PubChem CID 153402403) has the molecular formula C15H27FN4 and a molecular weight of 282.41 g/mol. Its IUPAC name is (4S)-2-[(Z)-3-[(3S,4S)-3-amino-4-(fluoromethyl)pyrrolidin-1-yl]but-1-enyl]cyclohexene-1,4-diamine.

Molecular Properties

Compound Name(4S)-2-[(Z)-3-[(3S,4S)-3-amino-4-(fluoromethyl)pyrrolidin-1-yl]but-1-enyl]cyclohexene-1,4-diamine
PubChem CID153402403
Molecular FormulaC15H27FN4
Molecular Weight282.41 g/mol
Exact Mass282.22
IUPAC Name(4S)-2-[(Z)-3-[(3S,4S)-3-amino-4-(fluoromethyl)pyrrolidin-1-yl]but-1-enyl]cyclohexene-1,4-diamine
SMILESCC(/C=C\C1=C(N)CC[C@H](N)C1)N1C[C@H](CF)[C@H](N)C1
InChIInChI=1S/C15H27FN4/c1-10(20-8-12(7-16)15(19)9-20)2-3-11-6-13(17)4-5-14(11)18/h2-3,10,12-13,15H,4-9,17-19H2,1H3/b3-2-/t10?,12-,13-,15+/m0/s1
InChIKeyPSYXSUZESZTROB-INCKLUIWSA-N
XLogP0.88
TPSA81.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(Z)-3-[(3S,4S)-3-amino-4-(fluoromethyl)pyrrolidin-1-yl]but-1-enyl]cyclohexene-1,4-diamine?
The IUPAC name of (4S)-2-[(Z)-3-[(3S,4S)-3-amino-4-(fluoromethyl)pyrrolidin-1-yl]but-1-enyl]cyclohexene-1,4-diamine (CID 153402403) is (4S)-2-[(Z)-3-[(3S,4S)-3-amino-4-(fluoromethyl)pyrrolidin-1-yl]but-1-enyl]cyclohexene-1,4-diamine.
What is the SMILES notation for (4S)-2-[(Z)-3-[(3S,4S)-3-amino-4-(fluoromethyl)pyrrolidin-1-yl]but-1-enyl]cyclohexene-1,4-diamine?
The canonical SMILES for (4S)-2-[(Z)-3-[(3S,4S)-3-amino-4-(fluoromethyl)pyrrolidin-1-yl]but-1-enyl]cyclohexene-1,4-diamine is CC(/C=C\C1=C(N)CC[C@H](N)C1)N1C[C@H](CF)[C@H](N)C1.
What is the InChIKey of (4S)-2-[(Z)-3-[(3S,4S)-3-amino-4-(fluoromethyl)pyrrolidin-1-yl]but-1-enyl]cyclohexene-1,4-diamine?
The InChIKey is PSYXSUZESZTROB-INCKLUIWSA-N. The full InChI is InChI=1S/C15H27FN4/c1-10(20-8-12(7-16)15(19)9-20)2-3-11-6-13(17)4-5-14(11)18/h2-3,10,12-13,15H,4-9,17-19H2,1H3/b3-2-/t10?,12-,13-,15+/m0/s1.
What are the key properties of (4S)-2-[(Z)-3-[(3S,4S)-3-amino-4-(fluoromethyl)pyrrolidin-1-yl]but-1-enyl]cyclohexene-1,4-diamine?
(4S)-2-[(Z)-3-[(3S,4S)-3-amino-4-(fluoromethyl)pyrrolidin-1-yl]but-1-enyl]cyclohexene-1,4-diamine has a molecular weight of 282.41 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(Z)-3-[(3S,4S)-3-amino-4-(fluoromethyl)pyrrolidin-1-yl]but-1-enyl]cyclohexene-1,4-diamine is sourced from PubChem (CID 153402403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).