tert-butyl N-[(1S)-2-[3-[hydroxy(pyridin-3-yl)methyl]cyclohexyl]-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate

C23H34N2O5 — CID 70070742

IUPACtert-butyl N-[(1S)-2-[3-[hydroxy(pyridin-3-yl)methyl]cyclohexyl]-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCC(C(O)c2cccnc2)C1)[C@@H]1CCC(=O)O1
InChIInChI=1S/C23H34N2O5/c1-23(2,3)30-22(28)25-18(19-9-10-20(26)29-19)13-15-6-4-7-16(12-15)21(27)17-8-5-11-24-14-17/h5,8,11,14-16,18-19,21,27H,4,6-7,9-10,12-13H2,1-3H3,(H,25,28)/t15?,16?,18-,19-,21?/m0/s1
InChIKeyDRYPYCMBXYWHBC-CVVYKNHESA-N
MW418.53 g/mol
LogP3.91
Rot. Bonds6

About tert-butyl N-[(1S)-2-[3-[hydroxy(pyridin-3-yl)methyl]cyclohexyl]-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate

tert-butyl N-[(1S)-2-[3-[hydroxy(pyridin-3-yl)methyl]cyclohexyl]-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate (PubChem CID 70070742) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[3-[hydroxy(pyridin-3-yl)methyl]cyclohexyl]-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[3-[hydroxy(pyridin-3-yl)methyl]cyclohexyl]-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate
PubChem CID70070742
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Nametert-butyl N-[(1S)-2-[3-[hydroxy(pyridin-3-yl)methyl]cyclohexyl]-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCC(C(O)c2cccnc2)C1)[C@@H]1CCC(=O)O1
InChIInChI=1S/C23H34N2O5/c1-23(2,3)30-22(28)25-18(19-9-10-20(26)29-19)13-15-6-4-7-16(12-15)21(27)17-8-5-11-24-14-17/h5,8,11,14-16,18-19,21,27H,4,6-7,9-10,12-13H2,1-3H3,(H,25,28)/t15?,16?,18-,19-,21?/m0/s1
InChIKeyDRYPYCMBXYWHBC-CVVYKNHESA-N
XLogP3.91
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[3-[hydroxy(pyridin-3-yl)methyl]cyclohexyl]-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[3-[hydroxy(pyridin-3-yl)methyl]cyclohexyl]-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate (CID 70070742) is tert-butyl N-[(1S)-2-[3-[hydroxy(pyridin-3-yl)methyl]cyclohexyl]-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[3-[hydroxy(pyridin-3-yl)methyl]cyclohexyl]-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[3-[hydroxy(pyridin-3-yl)methyl]cyclohexyl]-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1CCCC(C(O)c2cccnc2)C1)[C@@H]1CCC(=O)O1.
What is the InChIKey of tert-butyl N-[(1S)-2-[3-[hydroxy(pyridin-3-yl)methyl]cyclohexyl]-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate?
The InChIKey is DRYPYCMBXYWHBC-CVVYKNHESA-N. The full InChI is InChI=1S/C23H34N2O5/c1-23(2,3)30-22(28)25-18(19-9-10-20(26)29-19)13-15-6-4-7-16(12-15)21(27)17-8-5-11-24-14-17/h5,8,11,14-16,18-19,21,27H,4,6-7,9-10,12-13H2,1-3H3,(H,25,28)/t15?,16?,18-,19-,21?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[3-[hydroxy(pyridin-3-yl)methyl]cyclohexyl]-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate?
tert-butyl N-[(1S)-2-[3-[hydroxy(pyridin-3-yl)methyl]cyclohexyl]-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate has a molecular weight of 418.53 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[3-[hydroxy(pyridin-3-yl)methyl]cyclohexyl]-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate is sourced from PubChem (CID 70070742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).