tert-butyl N-[(1S)-1-[(2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxooxolan-2-yl]-3-methylbutyl]carbamate

C17H31NO5 — CID 14483174

IUPACtert-butyl N-[(1S)-1-[(2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxooxolan-2-yl]-3-methylbutyl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H]1C[C@@H](C(C)(C)O)C(=O)O1
InChIInChI=1S/C17H31NO5/c1-10(2)8-12(18-15(20)23-16(3,4)5)13-9-11(14(19)22-13)17(6,7)21/h10-13,21H,8-9H2,1-7H3,(H,18,20)/t11-,12+,13+/m1/s1
InChIKeyHYRGFEPWZWLDSZ-AGIUHOORSA-N
MW329.44 g/mol
LogP2.63
Rot. Bonds5

About tert-butyl N-[(1S)-1-[(2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxooxolan-2-yl]-3-methylbutyl]carbamate

tert-butyl N-[(1S)-1-[(2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxooxolan-2-yl]-3-methylbutyl]carbamate (PubChem CID 14483174) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxooxolan-2-yl]-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxooxolan-2-yl]-3-methylbutyl]carbamate
PubChem CID14483174
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Nametert-butyl N-[(1S)-1-[(2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxooxolan-2-yl]-3-methylbutyl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H]1C[C@@H](C(C)(C)O)C(=O)O1
InChIInChI=1S/C17H31NO5/c1-10(2)8-12(18-15(20)23-16(3,4)5)13-9-11(14(19)22-13)17(6,7)21/h10-13,21H,8-9H2,1-7H3,(H,18,20)/t11-,12+,13+/m1/s1
InChIKeyHYRGFEPWZWLDSZ-AGIUHOORSA-N
XLogP2.63
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1S)-1-[(2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxooxolan-2-yl]-3-methylbutyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S)-3-methyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate
CID 10989767
tert-butyl N-[(1S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]butyl]carbamate
CID 11054783
tert-butyl N-[(1S)-3-methyl-1-[(2R)-5-oxooxolan-2-yl]butyl]carbamate
CID 14076787
(2s,4s,5s)-5-(t-Butoxycarbonylamino)-4-hydroxy-2-isopropyl-7-methyloctanoic acid
CID 14083148
(2R,4S,5S)-2-(fluoromethyl)-4-hydroxy-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 60096839
tert-butyl N-[(1S)-1-[(2S,4R)-4-(fluoromethyl)-5-oxooxolan-2-yl]-3-methylbutyl]carbamate
CID 60097003
tert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate
CID 12042859
(5S)-5-[(1S)-1-(N-t-butoxycarbonylamino)-2-cyclohexylethyl]dihydrofuran-2(3H)-one
CID 10946873
(3R, 5S)-5-[(1S)-1-(t-Butoxycarbonyl)amino-2-cyclohexylethyl]-3-methyldihydrofuran-2(3H)-one
CID 11023821
tert-butyl N-[2-cyclohexyl-1-(5-oxooxolan-2-yl)ethyl]carbamate
CID 14076769
tert-butyl N-[2-cyclohexyl-1-[4-(2-methylpropyl)-5-oxooxolan-2-yl]ethyl]carbamate
CID 14076773
tert-butyl N-[(1S)-2-cyclohexyl-1-[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]ethyl]carbamate
CID 14076774

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[(2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxooxolan-2-yl]-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxooxolan-2-yl]-3-methylbutyl]carbamate (CID 14483174) is tert-butyl N-[(1S)-1-[(2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxooxolan-2-yl]-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxooxolan-2-yl]-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxooxolan-2-yl]-3-methylbutyl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H]1C[C@@H](C(C)(C)O)C(=O)O1.
What is the InChIKey of tert-butyl N-[(1S)-1-[(2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxooxolan-2-yl]-3-methylbutyl]carbamate?
The InChIKey is HYRGFEPWZWLDSZ-AGIUHOORSA-N. The full InChI is InChI=1S/C17H31NO5/c1-10(2)8-12(18-15(20)23-16(3,4)5)13-9-11(14(19)22-13)17(6,7)21/h10-13,21H,8-9H2,1-7H3,(H,18,20)/t11-,12+,13+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxooxolan-2-yl]-3-methylbutyl]carbamate?
tert-butyl N-[(1S)-1-[(2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxooxolan-2-yl]-3-methylbutyl]carbamate has a molecular weight of 329.44 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[(2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxooxolan-2-yl]-3-methylbutyl]carbamate is sourced from PubChem (CID 14483174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).