(4S,5R)-1-tert-butyl-5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-[[[(1S)-1-phenylpropyl]amino]methyl]pyrrolidin-2-one

C24H36N4O2 — CID 129324792

IUPAC(4S,5R)-1-tert-butyl-5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-[[[(1S)-1-phenylpropyl]amino]methyl]pyrrolidin-2-one
SMILESCC[C@H](NC[C@@H]1CC(=O)N(C(C)(C)C)[C@H]1c1cnn(CCOC)c1)c1ccccc1
InChIInChI=1S/C24H36N4O2/c1-6-21(18-10-8-7-9-11-18)25-15-19-14-22(29)28(24(2,3)4)23(19)20-16-26-27(17-20)12-13-30-5/h7-11,16-17,19,21,23,25H,6,12-15H2,1-5H3/t19-,21-,23+/m0/s1
InChIKeyRULTZYYXMMHPQP-IEIRFRATSA-N
MW412.58 g/mol
LogP3.96
Rot. Bonds9

About (4S,5R)-1-tert-butyl-5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-[[[(1S)-1-phenylpropyl]amino]methyl]pyrrolidin-2-one

(4S,5R)-1-tert-butyl-5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-[[[(1S)-1-phenylpropyl]amino]methyl]pyrrolidin-2-one (PubChem CID 129324792) has the molecular formula C24H36N4O2 and a molecular weight of 412.58 g/mol. Its IUPAC name is (4S,5R)-1-tert-butyl-5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-[[[(1S)-1-phenylpropyl]amino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-1-tert-butyl-5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-[[[(1S)-1-phenylpropyl]amino]methyl]pyrrolidin-2-one
PubChem CID129324792
Molecular FormulaC24H36N4O2
Molecular Weight412.58 g/mol
Exact Mass412.28
IUPAC Name(4S,5R)-1-tert-butyl-5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-[[[(1S)-1-phenylpropyl]amino]methyl]pyrrolidin-2-one
SMILESCC[C@H](NC[C@@H]1CC(=O)N(C(C)(C)C)[C@H]1c1cnn(CCOC)c1)c1ccccc1
InChIInChI=1S/C24H36N4O2/c1-6-21(18-10-8-7-9-11-18)25-15-19-14-22(29)28(24(2,3)4)23(19)20-16-26-27(17-20)12-13-30-5/h7-11,16-17,19,21,23,25H,6,12-15H2,1-5H3/t19-,21-,23+/m0/s1
InChIKeyRULTZYYXMMHPQP-IEIRFRATSA-N
XLogP3.96
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2R,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidin-3-yl]methyl]-3-methylbutanamide
CID 128966523
N-[[(2R,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidin-3-yl]methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 128994607
methyl (2R,3R)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxylate
CID 99963832
1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carbonitrile
CID 122360032
(2S,3S)-1-tert-butyl-N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide
CID 124863720
methyl 4-[[(2S,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carbonyl]amino]butanoate
CID 124844276
(2S,3S)-1-tert-butyl-N-(2-cyclopropylpyrimidin-5-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide
CID 100639610
(3R)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropanoic acid
CID 171359065
2-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methylamino]-2-phenylacetamide
CID 128968415
(2R)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2-phenylacetic acid
CID 122037992
(2S)-N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(2-fluorophenyl)propanamide
CID 129323788
N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(propan-2-ylamino)pyridine-3-carboxamide
CID 128967348

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-tert-butyl-5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-[[[(1S)-1-phenylpropyl]amino]methyl]pyrrolidin-2-one?
The IUPAC name of (4S,5R)-1-tert-butyl-5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-[[[(1S)-1-phenylpropyl]amino]methyl]pyrrolidin-2-one (CID 129324792) is (4S,5R)-1-tert-butyl-5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-[[[(1S)-1-phenylpropyl]amino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-1-tert-butyl-5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-[[[(1S)-1-phenylpropyl]amino]methyl]pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-1-tert-butyl-5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-[[[(1S)-1-phenylpropyl]amino]methyl]pyrrolidin-2-one is CC[C@H](NC[C@@H]1CC(=O)N(C(C)(C)C)[C@H]1c1cnn(CCOC)c1)c1ccccc1.
What is the InChIKey of (4S,5R)-1-tert-butyl-5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-[[[(1S)-1-phenylpropyl]amino]methyl]pyrrolidin-2-one?
The InChIKey is RULTZYYXMMHPQP-IEIRFRATSA-N. The full InChI is InChI=1S/C24H36N4O2/c1-6-21(18-10-8-7-9-11-18)25-15-19-14-22(29)28(24(2,3)4)23(19)20-16-26-27(17-20)12-13-30-5/h7-11,16-17,19,21,23,25H,6,12-15H2,1-5H3/t19-,21-,23+/m0/s1.
What are the key properties of (4S,5R)-1-tert-butyl-5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-[[[(1S)-1-phenylpropyl]amino]methyl]pyrrolidin-2-one?
(4S,5R)-1-tert-butyl-5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-[[[(1S)-1-phenylpropyl]amino]methyl]pyrrolidin-2-one has a molecular weight of 412.58 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-tert-butyl-5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-[[[(1S)-1-phenylpropyl]amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 129324792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).