tert-butyl N-[(1S)-1-cyclohexyl-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate

C17H28F2N2O3 — CID 57463833

IUPACtert-butyl N-[(1S)-1-cyclohexyl-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CCC(F)(F)C1)C1CCCCC1
InChIInChI=1S/C17H28F2N2O3/c1-16(2,3)24-15(23)20-13(12-7-5-4-6-8-12)14(22)21-10-9-17(18,19)11-21/h12-13H,4-11H2,1-3H3,(H,20,23)/t13-/m0/s1
InChIKeyUYQWLZHAJRDHIY-ZDUSSCGKSA-N
MW346.42 g/mol
LogP3.33
Rot. Bonds3

About tert-butyl N-[(1S)-1-cyclohexyl-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-cyclohexyl-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate (PubChem CID 57463833) has the molecular formula C17H28F2N2O3 and a molecular weight of 346.42 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclohexyl-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cyclohexyl-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate
PubChem CID57463833
Molecular FormulaC17H28F2N2O3
Molecular Weight346.42 g/mol
Exact Mass346.21
IUPAC Nametert-butyl N-[(1S)-1-cyclohexyl-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CCC(F)(F)C1)C1CCCCC1
InChIInChI=1S/C17H28F2N2O3/c1-16(2,3)24-15(23)20-13(12-7-5-4-6-8-12)14(22)21-10-9-17(18,19)11-21/h12-13H,4-11H2,1-3H3,(H,20,23)/t13-/m0/s1
InChIKeyUYQWLZHAJRDHIY-ZDUSSCGKSA-N
XLogP3.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(1S)-1-cyclohexyl-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-cyclohexylethyl]carbamate
CID 11695261
Boc-Val-DL-Pro-DL-Val-CF3
CID 73348250
Boc-Val-D-Pro-DL-Val-CF3
CID 73355884
{(S)-2-Methyl-1-[(S)-2-(3,3,4,4,4-pentafluoro-1-isopropyl-2-oxo-butylcarbamoyl)-pyrrolidine-1-carbonyl]-propyl}-carbamic acid tert-butyl ester
CID 44366639
Boc-Val-Pro-Val-CF2CF3
CID 10075203
(S)-tert-butyl(2-amino-1-cyclohexyl-2-oxoethyl)carbamate
CID 70332829
US20250223259, Example 9
CID 168976221
US20250223259, Example 15
CID 168976252
tert-butyl N-[(2S)-1-[cyclohexyl(trifluoromethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 176438395
2,2,2-trifluoroethyl N-[3-oxo-3-[2-(2-oxocyclohexyl)pyrrolidin-1-yl]propyl]carbamate
CID 72101593
N-[(1,1-Dimethylethoxy)carbonyl]-L-valyl-N-[3,3,3-trifluro-1-(1-methylethyl)-2-oxopropyl]-L-prolinamide
CID 10389762
tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 10590481

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate (CID 57463833) is tert-butyl N-[(1S)-1-cyclohexyl-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cyclohexyl-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-cyclohexyl-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC(F)(F)C1)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(1S)-1-cyclohexyl-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate?
The InChIKey is UYQWLZHAJRDHIY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H28F2N2O3/c1-16(2,3)24-15(23)20-13(12-7-5-4-6-8-12)14(22)21-10-9-17(18,19)11-21/h12-13H,4-11H2,1-3H3,(H,20,23)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-cyclohexyl-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-1-cyclohexyl-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate has a molecular weight of 346.42 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cyclohexyl-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 57463833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).