methyl (3S,5R)-5-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxo-3-propan-2-ylpiperazine-1-carboxylate

C21H31N3O5 — CID 102024060

IUPACmethyl (3S,5R)-5-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxo-3-propan-2-ylpiperazine-1-carboxylate
SMILESCOC(=O)N1C[C@H]([C@@H](NC(=O)OC(C)(C)C)c2ccccc2)N[C@@H](C(C)C)C1=O
InChIInChI=1S/C21H31N3O5/c1-13(2)16-18(25)24(20(27)28-6)12-15(22-16)17(14-10-8-7-9-11-14)23-19(26)29-21(3,4)5/h7-11,13,15-17,22H,12H2,1-6H3,(H,23,26)/t15-,16+,17+/m1/s1
InChIKeyRUIWYUWOPWBQJS-IKGGRYGDSA-N
MW405.50 g/mol
LogP2.84
Rot. Bonds4

About methyl (3S,5R)-5-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxo-3-propan-2-ylpiperazine-1-carboxylate

methyl (3S,5R)-5-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxo-3-propan-2-ylpiperazine-1-carboxylate (PubChem CID 102024060) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is methyl (3S,5R)-5-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxo-3-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5R)-5-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxo-3-propan-2-ylpiperazine-1-carboxylate
PubChem CID102024060
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Namemethyl (3S,5R)-5-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxo-3-propan-2-ylpiperazine-1-carboxylate
SMILESCOC(=O)N1C[C@H]([C@@H](NC(=O)OC(C)(C)C)c2ccccc2)N[C@@H](C(C)C)C1=O
InChIInChI=1S/C21H31N3O5/c1-13(2)16-18(25)24(20(27)28-6)12-15(22-16)17(14-10-8-7-9-11-14)23-19(26)29-21(3,4)5/h7-11,13,15-17,22H,12H2,1-6H3,(H,23,26)/t15-,16+,17+/m1/s1
InChIKeyRUIWYUWOPWBQJS-IKGGRYGDSA-N
XLogP2.84
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (3S,5R)-5-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxo-3-propan-2-ylpiperazine-1-carboxylate with MolForge

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Related Compounds

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CID 20795477
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CID 10314722
tert-butyl N-[(1S)-1-[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]ethyl]carbamate
CID 10065360
tert-butyl N-[(1R)-1-[(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]ethyl]carbamate
CID 10314721
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tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637
tert-butyl N-[(R)-(2,5-dioxopyrrolidin-1-yl)-phenylmethyl]carbamate
CID 134961016
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate
CID 21201838
tert-butyl N-(1-benzhydrylazetidin-3-yl)carbamate;hydrochloride
CID 170994169
tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate
CID 102037533

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R)-5-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxo-3-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of methyl (3S,5R)-5-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxo-3-propan-2-ylpiperazine-1-carboxylate (CID 102024060) is methyl (3S,5R)-5-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxo-3-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for methyl (3S,5R)-5-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxo-3-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for methyl (3S,5R)-5-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxo-3-propan-2-ylpiperazine-1-carboxylate is COC(=O)N1C[C@H]([C@@H](NC(=O)OC(C)(C)C)c2ccccc2)N[C@@H](C(C)C)C1=O.
What is the InChIKey of methyl (3S,5R)-5-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxo-3-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is RUIWYUWOPWBQJS-IKGGRYGDSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-13(2)16-18(25)24(20(27)28-6)12-15(22-16)17(14-10-8-7-9-11-14)23-19(26)29-21(3,4)5/h7-11,13,15-17,22H,12H2,1-6H3,(H,23,26)/t15-,16+,17+/m1/s1.
What are the key properties of methyl (3S,5R)-5-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxo-3-propan-2-ylpiperazine-1-carboxylate?
methyl (3S,5R)-5-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxo-3-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R)-5-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxo-3-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 102024060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).