tert-butyl N-[(3S,4R)-4-(hydroxymethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]carbamate

C18H26N2O4 — CID 102348557

IUPACtert-butyl N-[(3S,4R)-4-(hydroxymethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]carbamate
SMILESC[C@@H](c1ccccc1)N1C[C@@H](CO)[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C18H26N2O4/c1-12(13-8-6-5-7-9-13)20-10-14(11-21)15(16(20)22)19-17(23)24-18(2,3)4/h5-9,12,14-15,21H,10-11H2,1-4H3,(H,19,23)/t12-,14-,15-/m0/s1
InChIKeyZTCMFJRYHIBHEM-QEJZJMRPSA-N
MW334.42 g/mol
LogP2.09
Rot. Bonds4

About tert-butyl N-[(3S,4R)-4-(hydroxymethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4R)-4-(hydroxymethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]carbamate (PubChem CID 102348557) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-4-(hydroxymethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-4-(hydroxymethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]carbamate
PubChem CID102348557
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nametert-butyl N-[(3S,4R)-4-(hydroxymethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]carbamate
SMILESC[C@@H](c1ccccc1)N1C[C@@H](CO)[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C18H26N2O4/c1-12(13-8-6-5-7-9-13)20-10-14(11-21)15(16(20)22)19-17(23)24-18(2,3)4/h5-9,12,14-15,21H,10-11H2,1-4H3,(H,19,23)/t12-,14-,15-/m0/s1
InChIKeyZTCMFJRYHIBHEM-QEJZJMRPSA-N
XLogP2.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(3S,4R)-4-(hydroxymethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S)-1-{[(1R,3S,4S)-1-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]carbamoyl}-3-hydroxy-1,6-dimethylheptan-4-yl]carbamoyl}-2-carbamoylethyl]carbamate
CID 11050296
Ac-D-d-I-V-P-Nva-CONHBn
CID 483674
tert-butyl N-[(1S)-1-{[(1R,3S,4S)-1-{[(1S)-1-(benzylcarbamoyl)ethyl]carbamoyl}-3-hydroxy-1,6-dimethylheptan-4-yl]carbamoyl}-2-carbamoylethyl]carbamate
CID 11028241
(3S)-3-acetamido-4-[[(2R)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(benzylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73345448
(3S)-3-acetamido-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(benzylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73351555
(S)-tert-butyl 2-(((S)-1-phenylethyl)carbamoyl)pyrrolidine-1-carboxylate
CID 15075053
tert-butyl N-[(1S)-1-benzyl-2-(3-hydroxypyrrolidin-1-yl)-2-oxo-ethyl]carbamate
CID 468576
{1-[4-(1-Benzylcarbamoyl-2-methyl-propylcarbamoyl)-2-hydroxy-1-isobutyl-pentylcarbamoyl]-2-carbamoyl-ethyl}-carbamic acid tert-butyl ester
CID 44305828
{(S)-[(S)-4-((S)-1-Benzylcarbamoyl-2-methyl-propylcarbamoyl)-2-hydroxy-1-isobutyl-pentylcarbamoyl]-carbamoyl-methyl}-carbamic acid tert-butyl ester
CID 44397035
Boc-Phe-Hyp-NHOH
CID 44429248
methyl (3S)-4-[benzyl-[1-benzyl-3-(benzylcarbamoyl)pyrrolidin-3-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 90681528
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-benzyl-4-hydroxypyrrolidine-2-carboxamide
CID 139527970

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-4-(hydroxymethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-4-(hydroxymethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]carbamate (CID 102348557) is tert-butyl N-[(3S,4R)-4-(hydroxymethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-4-(hydroxymethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-4-(hydroxymethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]carbamate is C[C@@H](c1ccccc1)N1C[C@@H](CO)[C@H](NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl N-[(3S,4R)-4-(hydroxymethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]carbamate?
The InChIKey is ZTCMFJRYHIBHEM-QEJZJMRPSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-12(13-8-6-5-7-9-13)20-10-14(11-21)15(16(20)22)19-17(23)24-18(2,3)4/h5-9,12,14-15,21H,10-11H2,1-4H3,(H,19,23)/t12-,14-,15-/m0/s1.
What are the key properties of tert-butyl N-[(3S,4R)-4-(hydroxymethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4R)-4-(hydroxymethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 334.42 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-4-(hydroxymethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 102348557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).