tert-butyl N-[(2S)-1-cyclohexyl-2-[(3S)-2-oxooxolan-3-yl]-3-pyridin-4-ylpropan-2-yl]carbamate

C23H34N2O4 — CID 70070658

IUPACtert-butyl N-[(2S)-1-cyclohexyl-2-[(3S)-2-oxooxolan-3-yl]-3-pyridin-4-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@](Cc1ccncc1)(CC1CCCCC1)[C@@H]1CCOC1=O
InChIInChI=1S/C23H34N2O4/c1-22(2,3)29-21(27)25-23(19-11-14-28-20(19)26,15-17-7-5-4-6-8-17)16-18-9-12-24-13-10-18/h9-10,12-13,17,19H,4-8,11,14-16H2,1-3H3,(H,25,27)/t19-,23+/m1/s1
InChIKeyGLJINMXMDBVCOO-XXBNENTESA-N
MW402.54 g/mol
LogP4.42
Rot. Bonds6

About tert-butyl N-[(2S)-1-cyclohexyl-2-[(3S)-2-oxooxolan-3-yl]-3-pyridin-4-ylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-cyclohexyl-2-[(3S)-2-oxooxolan-3-yl]-3-pyridin-4-ylpropan-2-yl]carbamate (PubChem CID 70070658) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-cyclohexyl-2-[(3S)-2-oxooxolan-3-yl]-3-pyridin-4-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-cyclohexyl-2-[(3S)-2-oxooxolan-3-yl]-3-pyridin-4-ylpropan-2-yl]carbamate
PubChem CID70070658
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Nametert-butyl N-[(2S)-1-cyclohexyl-2-[(3S)-2-oxooxolan-3-yl]-3-pyridin-4-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@](Cc1ccncc1)(CC1CCCCC1)[C@@H]1CCOC1=O
InChIInChI=1S/C23H34N2O4/c1-22(2,3)29-21(27)25-23(19-11-14-28-20(19)26,15-17-7-5-4-6-8-17)16-18-9-12-24-13-10-18/h9-10,12-13,17,19H,4-8,11,14-16H2,1-3H3,(H,25,27)/t19-,23+/m1/s1
InChIKeyGLJINMXMDBVCOO-XXBNENTESA-N
XLogP4.42
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-cyclohexyl-2-[(3S)-2-oxooxolan-3-yl]-3-pyridin-4-ylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-cyclohexyl-2-[(3S)-2-oxooxolan-3-yl]-3-pyridin-4-ylpropan-2-yl]carbamate (CID 70070658) is tert-butyl N-[(2S)-1-cyclohexyl-2-[(3S)-2-oxooxolan-3-yl]-3-pyridin-4-ylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-cyclohexyl-2-[(3S)-2-oxooxolan-3-yl]-3-pyridin-4-ylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-cyclohexyl-2-[(3S)-2-oxooxolan-3-yl]-3-pyridin-4-ylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@](Cc1ccncc1)(CC1CCCCC1)[C@@H]1CCOC1=O.
What is the InChIKey of tert-butyl N-[(2S)-1-cyclohexyl-2-[(3S)-2-oxooxolan-3-yl]-3-pyridin-4-ylpropan-2-yl]carbamate?
The InChIKey is GLJINMXMDBVCOO-XXBNENTESA-N. The full InChI is InChI=1S/C23H34N2O4/c1-22(2,3)29-21(27)25-23(19-11-14-28-20(19)26,15-17-7-5-4-6-8-17)16-18-9-12-24-13-10-18/h9-10,12-13,17,19H,4-8,11,14-16H2,1-3H3,(H,25,27)/t19-,23+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-cyclohexyl-2-[(3S)-2-oxooxolan-3-yl]-3-pyridin-4-ylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-cyclohexyl-2-[(3S)-2-oxooxolan-3-yl]-3-pyridin-4-ylpropan-2-yl]carbamate has a molecular weight of 402.54 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-cyclohexyl-2-[(3S)-2-oxooxolan-3-yl]-3-pyridin-4-ylpropan-2-yl]carbamate is sourced from PubChem (CID 70070658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).