tert-butyl N-[3-oxo-3-(oxolan-2-yl)propyl]-N-[(2S)-pentan-2-yl]carbamate

C17H31NO4 — CID 121443488

IUPACtert-butyl N-[3-oxo-3-(oxolan-2-yl)propyl]-N-[(2S)-pentan-2-yl]carbamate
SMILESCCC[C@H](C)N(CCC(=O)C1CCCO1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO4/c1-6-8-13(2)18(16(20)22-17(3,4)5)11-10-14(19)15-9-7-12-21-15/h13,15H,6-12H2,1-5H3/t13-,15?/m0/s1
InChIKeyRFSNJYAMABVWTI-CFMCSPIPSA-N
MW313.44 g/mol
LogP3.55
Rot. Bonds7

About tert-butyl N-[3-oxo-3-(oxolan-2-yl)propyl]-N-[(2S)-pentan-2-yl]carbamate

tert-butyl N-[3-oxo-3-(oxolan-2-yl)propyl]-N-[(2S)-pentan-2-yl]carbamate (PubChem CID 121443488) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-(oxolan-2-yl)propyl]-N-[(2S)-pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-(oxolan-2-yl)propyl]-N-[(2S)-pentan-2-yl]carbamate
PubChem CID121443488
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Nametert-butyl N-[3-oxo-3-(oxolan-2-yl)propyl]-N-[(2S)-pentan-2-yl]carbamate
SMILESCCC[C@H](C)N(CCC(=O)C1CCCO1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO4/c1-6-8-13(2)18(16(20)22-17(3,4)5)11-10-14(19)15-9-7-12-21-15/h13,15H,6-12H2,1-5H3/t13-,15?/m0/s1
InChIKeyRFSNJYAMABVWTI-CFMCSPIPSA-N
XLogP3.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(3-cyclopentyl-3-oxopropyl)-N-pentan-2-ylcarbamate
CID 121443463
tert-butyl N-(2-hydroxypropyl)-N-pentan-2-ylcarbamate
CID 162438546
5-methyl-1-(oxan-2-yl)hexan-1-one
CID 115795492
3-methyl-1-(oxolan-2-yl)butan-1-one
CID 23514782
tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
CID 141142694
3-[[(2S)-5-(diethylamino)pentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 125462480
1-(oxan-2-yl)nonan-1-one
CID 114966896
tert-butyl N-(2-hydroxypropyl)-N-[2-(oxolan-2-ylmethylamino)ethyl]carbamate
CID 107257139
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]-N-propylcarbamate
CID 89116741
tert-butyl 3-[1-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 174810655
tert-butyl N-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbamate
CID 66626438
tert-butyl N-butyl-N-hex-5-en-2-ylcarbamate
CID 10355020

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-(oxolan-2-yl)propyl]-N-[(2S)-pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-(oxolan-2-yl)propyl]-N-[(2S)-pentan-2-yl]carbamate (CID 121443488) is tert-butyl N-[3-oxo-3-(oxolan-2-yl)propyl]-N-[(2S)-pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-(oxolan-2-yl)propyl]-N-[(2S)-pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-(oxolan-2-yl)propyl]-N-[(2S)-pentan-2-yl]carbamate is CCC[C@H](C)N(CCC(=O)C1CCCO1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-oxo-3-(oxolan-2-yl)propyl]-N-[(2S)-pentan-2-yl]carbamate?
The InChIKey is RFSNJYAMABVWTI-CFMCSPIPSA-N. The full InChI is InChI=1S/C17H31NO4/c1-6-8-13(2)18(16(20)22-17(3,4)5)11-10-14(19)15-9-7-12-21-15/h13,15H,6-12H2,1-5H3/t13-,15?/m0/s1.
What are the key properties of tert-butyl N-[3-oxo-3-(oxolan-2-yl)propyl]-N-[(2S)-pentan-2-yl]carbamate?
tert-butyl N-[3-oxo-3-(oxolan-2-yl)propyl]-N-[(2S)-pentan-2-yl]carbamate has a molecular weight of 313.44 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-oxo-3-(oxolan-2-yl)propyl]-N-[(2S)-pentan-2-yl]carbamate is sourced from PubChem (CID 121443488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).