tert-butyl N-[4-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-2-pyridinyl]carbamate

C21H26N2O3 — CID 71000664

IUPACtert-butyl N-[4-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CC(O)(c2ccccc2)C2CC2)ccn1
InChIInChI=1S/C21H26N2O3/c1-20(2,3)26-19(24)23-18-13-15(11-12-22-18)14-21(25,17-9-10-17)16-7-5-4-6-8-16/h4-8,11-13,17,25H,9-10,14H2,1-3H3,(H,22,23,24)
InChIKeyBCLSSYWNYZTEGP-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.27
Rot. Bonds5

About tert-butyl N-[4-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-2-pyridinyl]carbamate

tert-butyl N-[4-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-2-pyridinyl]carbamate (PubChem CID 71000664) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is tert-butyl N-[4-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-2-pyridinyl]carbamate
PubChem CID71000664
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Nametert-butyl N-[4-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CC(O)(c2ccccc2)C2CC2)ccn1
InChIInChI=1S/C21H26N2O3/c1-20(2,3)26-19(24)23-18-13-15(11-12-22-18)14-21(25,17-9-10-17)16-7-5-4-6-8-16/h4-8,11-13,17,25H,9-10,14H2,1-3H3,(H,22,23,24)
InChIKeyBCLSSYWNYZTEGP-UHFFFAOYSA-N
XLogP4.27
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-(2-hydroxyethyl)-2-pyridinyl]carbamate;ethane
CID 142453798
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoate
CID 22063539
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]ethyl acetate
CID 139349598
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]butanedioic acid
CID 57303768
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid
CID 167264328
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] benzoate
CID 174480721
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid
CID 177277701
tert-butyl N-[4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate
CID 68827357
tert-butyl N-[4-[4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutyl]-2-pyridinyl]carbamate
CID 22940646
(2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-2-phenylmethoxyiminoacetic acid
CID 135386874
tert-butyl N-[4-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-pyridinyl]carbamate
CID 23080607
tert-butyl (3S)-3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidin-4-yl]oxypyrrolidine-1-carboxylate
CID 59506100

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-2-pyridinyl]carbamate (CID 71000664) is tert-butyl N-[4-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(CC(O)(c2ccccc2)C2CC2)ccn1.
What is the InChIKey of tert-butyl N-[4-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-2-pyridinyl]carbamate?
The InChIKey is BCLSSYWNYZTEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-20(2,3)26-19(24)23-18-13-15(11-12-22-18)14-21(25,17-9-10-17)16-7-5-4-6-8-16/h4-8,11-13,17,25H,9-10,14H2,1-3H3,(H,22,23,24).
What are the key properties of tert-butyl N-[4-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-2-pyridinyl]carbamate?
tert-butyl N-[4-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-2-pyridinyl]carbamate has a molecular weight of 354.45 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 71000664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).