(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(oxan-4-ylmethyl)pyrrolidine

C21H31NO2 — CID 97384216

IUPAC(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(oxan-4-ylmethyl)pyrrolidine
SMILESc1ccc(C[C@H]2[C@H](OCC3CC3)CCN2CC2CCOCC2)cc1
InChIInChI=1S/C21H31NO2/c1-2-4-17(5-3-1)14-20-21(24-16-19-6-7-19)8-11-22(20)15-18-9-12-23-13-10-18/h1-5,18-21H,6-16H2/t20-,21+/m0/s1
InChIKeyNAVCDKQDSVWMHM-LEWJYISDSA-N
MW329.48 g/mol
LogP3.53
Rot. Bonds7

About (2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(oxan-4-ylmethyl)pyrrolidine

(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(oxan-4-ylmethyl)pyrrolidine (PubChem CID 97384216) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is (2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(oxan-4-ylmethyl)pyrrolidine.

Molecular Properties

Compound Name(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(oxan-4-ylmethyl)pyrrolidine
PubChem CID97384216
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(oxan-4-ylmethyl)pyrrolidine
SMILESc1ccc(C[C@H]2[C@H](OCC3CC3)CCN2CC2CCOCC2)cc1
InChIInChI=1S/C21H31NO2/c1-2-4-17(5-3-1)14-20-21(24-16-19-6-7-19)8-11-22(20)15-18-9-12-23-13-10-18/h1-5,18-21H,6-16H2/t20-,21+/m0/s1
InChIKeyNAVCDKQDSVWMHM-LEWJYISDSA-N
XLogP3.53
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(cyclopropylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid
CID 155847273
3-[[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methyl]pyridine
CID 97384213
(3S,4R)-3-benzyl-4-(oxan-4-ylmethoxy)piperidine
CID 97482240
(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(furan-3-ylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid
CID 155840976
(3S,4S)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine
CID 97422723
[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-cyclopropylmethanone
CID 155877664
3-[[(2S,3S)-3-(2-methoxyethoxy)-1-[[(3R)-oxolan-3-yl]methyl]pyrrolidin-2-yl]methyl]pyridine
CID 97470591
3-[[(2S,3S)-3-(cyclopropylmethoxy)-1-(oxolan-3-yl)pyrrolidin-2-yl]methyl]pyridine
CID 131640472
(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-N,N-dimethylpyrrolidine-1-carboxamide
CID 97384217
4-[[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
CID 155850176
2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6-methylpyridine
CID 97470389
3-[[(2R,3R)-3-(cyclopropylmethoxy)-1-cyclopropylsulfonylpyrrolidin-2-yl]methyl]pyridine
CID 124779864

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(oxan-4-ylmethyl)pyrrolidine?
The IUPAC name of (2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(oxan-4-ylmethyl)pyrrolidine (CID 97384216) is (2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(oxan-4-ylmethyl)pyrrolidine.
What is the SMILES notation for (2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(oxan-4-ylmethyl)pyrrolidine?
The canonical SMILES for (2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(oxan-4-ylmethyl)pyrrolidine is c1ccc(C[C@H]2[C@H](OCC3CC3)CCN2CC2CCOCC2)cc1.
What is the InChIKey of (2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(oxan-4-ylmethyl)pyrrolidine?
The InChIKey is NAVCDKQDSVWMHM-LEWJYISDSA-N. The full InChI is InChI=1S/C21H31NO2/c1-2-4-17(5-3-1)14-20-21(24-16-19-6-7-19)8-11-22(20)15-18-9-12-23-13-10-18/h1-5,18-21H,6-16H2/t20-,21+/m0/s1.
What are the key properties of (2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(oxan-4-ylmethyl)pyrrolidine?
(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(oxan-4-ylmethyl)pyrrolidine has a molecular weight of 329.48 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(oxan-4-ylmethyl)pyrrolidine is sourced from PubChem (CID 97384216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).