(3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one

C23H36N2O3 — CID 101166704

IUPAC(3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one
SMILESCCC(CC)(OC)[C@@H]1CCCN1N1C(=O)[C@H](OCc2ccccc2)[C@@H]1C(C)C
InChIInChI=1S/C23H36N2O3/c1-6-23(7-2,27-5)19-14-11-15-24(19)25-20(17(3)4)21(22(25)26)28-16-18-12-9-8-10-13-18/h8-10,12-13,17,19-21H,6-7,11,14-16H2,1-5H3/t19-,20-,21+/m0/s1
InChIKeyFFAJHBRTRYFNGW-PCCBWWKXSA-N
MW388.55 g/mol
LogP4.02
Rot. Bonds9

About (3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one

(3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one (PubChem CID 101166704) has the molecular formula C23H36N2O3 and a molecular weight of 388.55 g/mol. Its IUPAC name is (3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one
PubChem CID101166704
Molecular FormulaC23H36N2O3
Molecular Weight388.55 g/mol
Exact Mass388.27
IUPAC Name(3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one
SMILESCCC(CC)(OC)[C@@H]1CCCN1N1C(=O)[C@H](OCc2ccccc2)[C@@H]1C(C)C
InChIInChI=1S/C23H36N2O3/c1-6-23(7-2,27-5)19-14-11-15-24(19)25-20(17(3)4)21(22(25)26)28-16-18-12-9-8-10-13-18/h8-10,12-13,17,19-21H,6-7,11,14-16H2,1-5H3/t19-,20-,21+/m0/s1
InChIKeyFFAJHBRTRYFNGW-PCCBWWKXSA-N
XLogP4.02
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one
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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one?
The IUPAC name of (3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one (CID 101166704) is (3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one.
What is the SMILES notation for (3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one?
The canonical SMILES for (3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one is CCC(CC)(OC)[C@@H]1CCCN1N1C(=O)[C@H](OCc2ccccc2)[C@@H]1C(C)C.
What is the InChIKey of (3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one?
The InChIKey is FFAJHBRTRYFNGW-PCCBWWKXSA-N. The full InChI is InChI=1S/C23H36N2O3/c1-6-23(7-2,27-5)19-14-11-15-24(19)25-20(17(3)4)21(22(25)26)28-16-18-12-9-8-10-13-18/h8-10,12-13,17,19-21H,6-7,11,14-16H2,1-5H3/t19-,20-,21+/m0/s1.
What are the key properties of (3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one?
(3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one has a molecular weight of 388.55 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one is sourced from PubChem (CID 101166704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).