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

C15H27NO4 — CID 12042859

IUPACtert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H]1C[C@H](C)C(=O)O1
InChIInChI=1S/C15H27NO4/c1-9(2)7-11(12-8-10(3)13(17)19-12)16-14(18)20-15(4,5)6/h9-12H,7-8H2,1-6H3,(H,16,18)/t10-,11-,12-/m0/s1
InChIKeyJFBUIGVEJCZHGO-SRVKXCTJSA-N
MW285.38 g/mol
LogP2.88
Rot. Bonds4

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

tert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate (PubChem CID 12042859) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate
PubChem CID12042859
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Nametert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H]1C[C@H](C)C(=O)O1
InChIInChI=1S/C15H27NO4/c1-9(2)7-11(12-8-10(3)13(17)19-12)16-14(18)20-15(4,5)6/h9-12H,7-8H2,1-6H3,(H,16,18)/t10-,11-,12-/m0/s1
InChIKeyJFBUIGVEJCZHGO-SRVKXCTJSA-N
XLogP2.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]butyl]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
1-tert-Butyl 6-ethyl (2S)-2-[(tert-butoxycarbonyl)amino]-5-(3-fluoropropyl)hexanedioate
CID 86678429
6-O-tert-butyl 1-O-ethyl 2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 175274626
Ethyl 4,4-difluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 101468311
(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-[(1S)-3-methyl-1-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]butyl]carbamate
CID 11023822

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate (CID 12042859) is tert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H]1C[C@H](C)C(=O)O1.
What is the InChIKey of tert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate?
The InChIKey is JFBUIGVEJCZHGO-SRVKXCTJSA-N. The full InChI is InChI=1S/C15H27NO4/c1-9(2)7-11(12-8-10(3)13(17)19-12)16-14(18)20-15(4,5)6/h9-12H,7-8H2,1-6H3,(H,16,18)/t10-,11-,12-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate?
tert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate has a molecular weight of 285.38 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate is sourced from PubChem (CID 12042859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).