(3S)-1-(4-chloro-3-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-amine

C16H19ClFN3O — CID 97337780

IUPAC(3S)-1-(4-chloro-3-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-amine
SMILESCc1noc(C)c1CN[C@H]1CCN(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C16H19ClFN3O/c1-10-14(11(2)22-20-10)8-19-12-5-6-21(9-12)13-3-4-15(17)16(18)7-13/h3-4,7,12,19H,5-6,8-9H2,1-2H3/t12-/m0/s1
InChIKeyDAGXFAIXZLOGHE-LBPRGKRZSA-N
MW323.80 g/mol
LogP3.45
Rot. Bonds4

About (3S)-1-(4-chloro-3-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-amine

(3S)-1-(4-chloro-3-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-amine (PubChem CID 97337780) has the molecular formula C16H19ClFN3O and a molecular weight of 323.80 g/mol. Its IUPAC name is (3S)-1-(4-chloro-3-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(4-chloro-3-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-amine
PubChem CID97337780
Molecular FormulaC16H19ClFN3O
Molecular Weight323.80 g/mol
Exact Mass323.12
IUPAC Name(3S)-1-(4-chloro-3-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-amine
SMILESCc1noc(C)c1CN[C@H]1CCN(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C16H19ClFN3O/c1-10-14(11(2)22-20-10)8-19-12-5-6-21(9-12)13-3-4-15(17)16(18)7-13/h3-4,7,12,19H,5-6,8-9H2,1-2H3/t12-/m0/s1
InChIKeyDAGXFAIXZLOGHE-LBPRGKRZSA-N
XLogP3.45
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-phenylpiperidin-4-amine
CID 103625283
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-pyridin-4-ylpiperidin-4-amine
CID 79231652
(3R)-1-(3-chloro-4-fluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine
CID 97340201
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylpiperidin-4-amine
CID 43215966
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(2,3-dimethylphenyl)piperidin-4-amine
CID 56705521
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-pyridin-2-ylpiperidin-4-amine
CID 43675430
N-[(3,4-dichlorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride
CID 68962965
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylpiperidin-3-amine
CID 61210087
1-(3,4-dichlorophenyl)-N-methylpyrrolidin-3-amine
CID 60860458
3-[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid
CID 122066406
(3R)-1-(4-chloro-3-fluorophenyl)-N-[(1S)-1-[(3R)-oxolan-3-yl]ethyl]pyrrolidin-3-amine
CID 124614479
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4-dimethylcyclohexan-1-amine
CID 64738720

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chloro-3-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-(4-chloro-3-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-amine (CID 97337780) is (3S)-1-(4-chloro-3-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-(4-chloro-3-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-(4-chloro-3-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-amine is Cc1noc(C)c1CN[C@H]1CCN(c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of (3S)-1-(4-chloro-3-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-amine?
The InChIKey is DAGXFAIXZLOGHE-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19ClFN3O/c1-10-14(11(2)22-20-10)8-19-12-5-6-21(9-12)13-3-4-15(17)16(18)7-13/h3-4,7,12,19H,5-6,8-9H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-1-(4-chloro-3-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-amine?
(3S)-1-(4-chloro-3-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-amine has a molecular weight of 323.80 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chloro-3-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 97337780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).