(3R,4S)-1-benzyl-4-(oxan-2-yl)pyrrolidin-3-amine

C16H24N2O — CID 90405473

IUPAC(3R,4S)-1-benzyl-4-(oxan-2-yl)pyrrolidin-3-amine
SMILESN[C@H]1CN(Cc2ccccc2)C[C@@H]1C1CCCCO1
InChIInChI=1S/C16H24N2O/c17-15-12-18(10-13-6-2-1-3-7-13)11-14(15)16-8-4-5-9-19-16/h1-3,6-7,14-16H,4-5,8-12,17H2/t14-,15-,16?/m0/s1
InChIKeyIZMCMZQESIQXER-KSCSMHSMSA-N
MW260.38 g/mol
LogP2.01
Rot. Bonds3

About (3R,4S)-1-benzyl-4-(oxan-2-yl)pyrrolidin-3-amine

(3R,4S)-1-benzyl-4-(oxan-2-yl)pyrrolidin-3-amine (PubChem CID 90405473) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-(oxan-2-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-(oxan-2-yl)pyrrolidin-3-amine
PubChem CID90405473
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name(3R,4S)-1-benzyl-4-(oxan-2-yl)pyrrolidin-3-amine
SMILESN[C@H]1CN(Cc2ccccc2)C[C@@H]1C1CCCCO1
InChIInChI=1S/C16H24N2O/c17-15-12-18(10-13-6-2-1-3-7-13)11-14(15)16-8-4-5-9-19-16/h1-3,6-7,14-16H,4-5,8-12,17H2/t14-,15-,16?/m0/s1
InChIKeyIZMCMZQESIQXER-KSCSMHSMSA-N
XLogP2.01
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1-benzyl-3-nitro-4-[(2R)-oxan-2-yl]pyrrolidine
CID 124677092
(3aR,4S,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 98166877
(3aR,4R,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 82390798
(3aR,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 59011511
(4S)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 71742370
1-benzylpyrrolidine-3,4-diamine;cyclobutane-1,2-diamine;cyclopropane-1,2-diamine
CID 158227606
2-benzyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole
CID 72622975
(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 86634407
(3aR,4R,7S,7aS)-2-benzyl-7-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 82385393
(1R,5R)-3-benzyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 88764245
(3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine
CID 98044022
2-methyl-5-[[3-methyl-4-(oxan-2-yl)pyrrolidin-1-yl]methyl]pyrimidine
CID 91363116

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-4-(oxan-2-yl)pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-benzyl-4-(oxan-2-yl)pyrrolidin-3-amine (CID 90405473) is (3R,4S)-1-benzyl-4-(oxan-2-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-benzyl-4-(oxan-2-yl)pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-benzyl-4-(oxan-2-yl)pyrrolidin-3-amine is N[C@H]1CN(Cc2ccccc2)C[C@@H]1C1CCCCO1.
What is the InChIKey of (3R,4S)-1-benzyl-4-(oxan-2-yl)pyrrolidin-3-amine?
The InChIKey is IZMCMZQESIQXER-KSCSMHSMSA-N. The full InChI is InChI=1S/C16H24N2O/c17-15-12-18(10-13-6-2-1-3-7-13)11-14(15)16-8-4-5-9-19-16/h1-3,6-7,14-16H,4-5,8-12,17H2/t14-,15-,16?/m0/s1.
What are the key properties of (3R,4S)-1-benzyl-4-(oxan-2-yl)pyrrolidin-3-amine?
(3R,4S)-1-benzyl-4-(oxan-2-yl)pyrrolidin-3-amine has a molecular weight of 260.38 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-4-(oxan-2-yl)pyrrolidin-3-amine is sourced from PubChem (CID 90405473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).