tert-butyl N-[(1S)-1-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-(4-methoxyphenyl)ethyl]carbamate

C19H27N3O4 — CID 135255185

IUPACtert-butyl N-[(1S)-1-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-(4-methoxyphenyl)ethyl]carbamate
SMILESCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)c2ccn(CCO)n2)cc1
InChIInChI=1S/C19H27N3O4/c1-19(2,3)26-18(24)20-17(16-9-10-22(21-16)11-12-23)13-14-5-7-15(25-4)8-6-14/h5-10,17,23H,11-13H2,1-4H3,(H,20,24)/t17-/m0/s1
InChIKeyVJVBZFTUXJMXIP-KRWDZBQOSA-N
MW361.44 g/mol
LogP2.69
Rot. Bonds7

About tert-butyl N-[(1S)-1-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-(4-methoxyphenyl)ethyl]carbamate

tert-butyl N-[(1S)-1-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-(4-methoxyphenyl)ethyl]carbamate (PubChem CID 135255185) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-(4-methoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-(4-methoxyphenyl)ethyl]carbamate
PubChem CID135255185
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Nametert-butyl N-[(1S)-1-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-(4-methoxyphenyl)ethyl]carbamate
SMILESCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)c2ccn(CCO)n2)cc1
InChIInChI=1S/C19H27N3O4/c1-19(2,3)26-18(24)20-17(16-9-10-22(21-16)11-12-23)13-14-5-7-15(25-4)8-6-14/h5-10,17,23H,11-13H2,1-4H3,(H,20,24)/t17-/m0/s1
InChIKeyVJVBZFTUXJMXIP-KRWDZBQOSA-N
XLogP2.69
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[2-(2-hydroxyethyl)tetrazol-5-yl]-2-(4-methoxyphenyl)ethyl]carbamate
CID 175114027
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
tert-butyl N-[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamate
CID 131748686
tert-butyl N-[1-[methoxy(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 21475832
methyl (E,4S)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 14110855
tert-butyl N-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]carbamate
CID 77201543
tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate
CID 73030796
tert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate
CID 135255227
tert-butyl N-[1-(4-methoxyphenyl)-3-oxopent-4-yn-2-yl]carbamate
CID 145193446
tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]carbamate
CID 135255289
[4-[2-(2-acetamido-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] tert-butyl carbonate
CID 23378357

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-(4-methoxyphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-(4-methoxyphenyl)ethyl]carbamate (CID 135255185) is tert-butyl N-[(1S)-1-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-(4-methoxyphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-(4-methoxyphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-(4-methoxyphenyl)ethyl]carbamate is COc1ccc(C[C@H](NC(=O)OC(C)(C)C)c2ccn(CCO)n2)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-(4-methoxyphenyl)ethyl]carbamate?
The InChIKey is VJVBZFTUXJMXIP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-19(2,3)26-18(24)20-17(16-9-10-22(21-16)11-12-23)13-14-5-7-15(25-4)8-6-14/h5-10,17,23H,11-13H2,1-4H3,(H,20,24)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-(4-methoxyphenyl)ethyl]carbamate?
tert-butyl N-[(1S)-1-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-(4-methoxyphenyl)ethyl]carbamate has a molecular weight of 361.44 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-(4-methoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 135255185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).