tert-butyl N-[4-oxo-3-phenylmethoxy-2-(propan-2-ylcarbamoyl)-1-pyridinyl]carbamate

C21H27N3O5 — CID 168831893

IUPACtert-butyl N-[4-oxo-3-phenylmethoxy-2-(propan-2-ylcarbamoyl)-1-pyridinyl]carbamate
SMILESCC(C)NC(=O)c1c(OCc2ccccc2)c(=O)ccn1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H27N3O5/c1-14(2)22-19(26)17-18(28-13-15-9-7-6-8-10-15)16(25)11-12-24(17)23-20(27)29-21(3,4)5/h6-12,14H,13H2,1-5H3,(H,22,26)(H,23,27)
InChIKeyPCOIZZJAIWMPRN-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.04
Rot. Bonds6

About tert-butyl N-[4-oxo-3-phenylmethoxy-2-(propan-2-ylcarbamoyl)-1-pyridinyl]carbamate

tert-butyl N-[4-oxo-3-phenylmethoxy-2-(propan-2-ylcarbamoyl)-1-pyridinyl]carbamate (PubChem CID 168831893) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is tert-butyl N-[4-oxo-3-phenylmethoxy-2-(propan-2-ylcarbamoyl)-1-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-oxo-3-phenylmethoxy-2-(propan-2-ylcarbamoyl)-1-pyridinyl]carbamate
PubChem CID168831893
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Nametert-butyl N-[4-oxo-3-phenylmethoxy-2-(propan-2-ylcarbamoyl)-1-pyridinyl]carbamate
SMILESCC(C)NC(=O)c1c(OCc2ccccc2)c(=O)ccn1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H27N3O5/c1-14(2)22-19(26)17-18(28-13-15-9-7-6-8-10-15)16(25)11-12-24(17)23-20(27)29-21(3,4)5/h6-12,14H,13H2,1-5H3,(H,22,26)(H,23,27)
InChIKeyPCOIZZJAIWMPRN-UHFFFAOYSA-N
XLogP3.04
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-4-oxo-3-phenylmethoxy-1-pyridinyl]carbamate
CID 163999089
2,2,2-trifluoroethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 134464582
(5,5-dimethoxypentylamino)methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 155298269
N-methyl-4-oxo-3-phenylmethoxy-1-(2-phenylpent-4-en-2-ylamino)pyridine-2-carboxamide
CID 162689120
tert-butyl N-[(2R,3S)-3-hydroxy-4-phenylbutan-2-yl]carbamate
CID 96581873
1-amino-4-oxo-3-phenylmethoxy-N-spiro[3.3]heptan-2-ylpyridine-2-carboxamide;tert-butyl 2-aminoacetate;tert-butyl N-[4-oxo-3-phenylmethoxy-2-(spiro[3.3]heptan-2-ylcarbamoyl)-1-pyridinyl]carbamate;ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate;ethyl 4-oxo-3-phenylmethoxypyran-2-carboxylate;iodoethane;methanol;1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;spiro[3.3]heptan-2-amine
CID 161136902
1-methyl-6-[2-(3-methylphenyl)sulfonylethyl]-4-oxo-3-phenylmethoxy-N-propan-2-ylpyridine-2-carboxamide
CID 147137112
(2-methyl-1-phenylpropan-2-yl) N-propan-2-ylcarbamate
CID 66626118
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyacetic acid
CID 13391120
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-phenylmethoxy-N-propan-2-ylpyran-2-carboxamide
CID 88612540
tert-butyl N-[(1S)-2-phenyl-1-(propan-2-ylcarbamoylamino)ethyl]carbamate
CID 177483489

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-oxo-3-phenylmethoxy-2-(propan-2-ylcarbamoyl)-1-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-oxo-3-phenylmethoxy-2-(propan-2-ylcarbamoyl)-1-pyridinyl]carbamate (CID 168831893) is tert-butyl N-[4-oxo-3-phenylmethoxy-2-(propan-2-ylcarbamoyl)-1-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-oxo-3-phenylmethoxy-2-(propan-2-ylcarbamoyl)-1-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-oxo-3-phenylmethoxy-2-(propan-2-ylcarbamoyl)-1-pyridinyl]carbamate is CC(C)NC(=O)c1c(OCc2ccccc2)c(=O)ccn1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-oxo-3-phenylmethoxy-2-(propan-2-ylcarbamoyl)-1-pyridinyl]carbamate?
The InChIKey is PCOIZZJAIWMPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-14(2)22-19(26)17-18(28-13-15-9-7-6-8-10-15)16(25)11-12-24(17)23-20(27)29-21(3,4)5/h6-12,14H,13H2,1-5H3,(H,22,26)(H,23,27).
What are the key properties of tert-butyl N-[4-oxo-3-phenylmethoxy-2-(propan-2-ylcarbamoyl)-1-pyridinyl]carbamate?
tert-butyl N-[4-oxo-3-phenylmethoxy-2-(propan-2-ylcarbamoyl)-1-pyridinyl]carbamate has a molecular weight of 401.46 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-oxo-3-phenylmethoxy-2-(propan-2-ylcarbamoyl)-1-pyridinyl]carbamate is sourced from PubChem (CID 168831893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).