(3S,4R)-3-(cyclohexylmethyl)-3-methyl-1-phenylmethoxy-4-(phenylmethoxyamino)pyrrolidin-2-one

C26H34N2O3 — CID 23631414

IUPAC(3S,4R)-3-(cyclohexylmethyl)-3-methyl-1-phenylmethoxy-4-(phenylmethoxyamino)pyrrolidin-2-one
SMILESC[C@@]1(CC2CCCCC2)C(=O)N(OCc2ccccc2)C[C@@H]1NOCc1ccccc1
InChIInChI=1S/C26H34N2O3/c1-26(17-21-11-5-2-6-12-21)24(27-30-19-22-13-7-3-8-14-22)18-28(25(26)29)31-20-23-15-9-4-10-16-23/h3-4,7-10,13-16,21,24,27H,2,5-6,11-12,17-20H2,1H3/t24-,26-/m0/s1
InChIKeyBYMLGPQFJHFUAZ-AHWVRZQESA-N
MW422.57 g/mol
LogP5.03
Rot. Bonds9

About (3S,4R)-3-(cyclohexylmethyl)-3-methyl-1-phenylmethoxy-4-(phenylmethoxyamino)pyrrolidin-2-one

(3S,4R)-3-(cyclohexylmethyl)-3-methyl-1-phenylmethoxy-4-(phenylmethoxyamino)pyrrolidin-2-one (PubChem CID 23631414) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is (3S,4R)-3-(cyclohexylmethyl)-3-methyl-1-phenylmethoxy-4-(phenylmethoxyamino)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-(cyclohexylmethyl)-3-methyl-1-phenylmethoxy-4-(phenylmethoxyamino)pyrrolidin-2-one
PubChem CID23631414
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name(3S,4R)-3-(cyclohexylmethyl)-3-methyl-1-phenylmethoxy-4-(phenylmethoxyamino)pyrrolidin-2-one
SMILESC[C@@]1(CC2CCCCC2)C(=O)N(OCc2ccccc2)C[C@@H]1NOCc1ccccc1
InChIInChI=1S/C26H34N2O3/c1-26(17-21-11-5-2-6-12-21)24(27-30-19-22-13-7-3-8-14-22)18-28(25(26)29)31-20-23-15-9-4-10-16-23/h3-4,7-10,13-16,21,24,27H,2,5-6,11-12,17-20H2,1H3/t24-,26-/m0/s1
InChIKeyBYMLGPQFJHFUAZ-AHWVRZQESA-N
XLogP5.03
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N,2-N-bis(phenylmethoxy)cyclohexane-1,2-diamine
CID 3839523
(3S,4R)-3-(iodomethyl)-3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-1-phenylmethoxypyrrolidin-2-one
CID 71503968
cis-(1S,2R)-1-N,2-N-bis(phenylmethoxy)cyclohexane-1,2-diamine;dihydrochloride
CID 131665573
1-methyl-N-phenylmethoxypiperidin-3-amine
CID 82710116
ethyl 3-[(3S,4R)-4-(iodomethyl)-3-methyl-2-oxo-1-phenylmethoxypyrrolidin-3-yl]propanoate
CID 71506539
(3R,4S)-4-(1-iodoethyl)-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one
CID 71506536
3-(methylamino)-1-phenylmethoxypyrrolidin-2-one
CID 69151134
2-benzyl-4-(cyclohexylmethyl)-4-methylisoquinoline-1,3-dione
CID 138982714
(6R,8aS)-6-(phenylmethoxyamino)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 146406703
3-hydrazinyl-4-methyl-1-phenylmethoxypyrrolidin-2-one
CID 23052513
3,5-dimethyl-N-phenylmethoxycyclohexan-1-amine
CID 64974306
(3R,4R)-3-amino-4-ethyl-1-phenylmethoxypyrrolidin-2-one
CID 131201426

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(cyclohexylmethyl)-3-methyl-1-phenylmethoxy-4-(phenylmethoxyamino)pyrrolidin-2-one?
The IUPAC name of (3S,4R)-3-(cyclohexylmethyl)-3-methyl-1-phenylmethoxy-4-(phenylmethoxyamino)pyrrolidin-2-one (CID 23631414) is (3S,4R)-3-(cyclohexylmethyl)-3-methyl-1-phenylmethoxy-4-(phenylmethoxyamino)pyrrolidin-2-one.
What is the SMILES notation for (3S,4R)-3-(cyclohexylmethyl)-3-methyl-1-phenylmethoxy-4-(phenylmethoxyamino)pyrrolidin-2-one?
The canonical SMILES for (3S,4R)-3-(cyclohexylmethyl)-3-methyl-1-phenylmethoxy-4-(phenylmethoxyamino)pyrrolidin-2-one is C[C@@]1(CC2CCCCC2)C(=O)N(OCc2ccccc2)C[C@@H]1NOCc1ccccc1.
What is the InChIKey of (3S,4R)-3-(cyclohexylmethyl)-3-methyl-1-phenylmethoxy-4-(phenylmethoxyamino)pyrrolidin-2-one?
The InChIKey is BYMLGPQFJHFUAZ-AHWVRZQESA-N. The full InChI is InChI=1S/C26H34N2O3/c1-26(17-21-11-5-2-6-12-21)24(27-30-19-22-13-7-3-8-14-22)18-28(25(26)29)31-20-23-15-9-4-10-16-23/h3-4,7-10,13-16,21,24,27H,2,5-6,11-12,17-20H2,1H3/t24-,26-/m0/s1.
What are the key properties of (3S,4R)-3-(cyclohexylmethyl)-3-methyl-1-phenylmethoxy-4-(phenylmethoxyamino)pyrrolidin-2-one?
(3S,4R)-3-(cyclohexylmethyl)-3-methyl-1-phenylmethoxy-4-(phenylmethoxyamino)pyrrolidin-2-one has a molecular weight of 422.57 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(cyclohexylmethyl)-3-methyl-1-phenylmethoxy-4-(phenylmethoxyamino)pyrrolidin-2-one is sourced from PubChem (CID 23631414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).