tert-butyl N-[(2S,3S)-1-hydroxy-3-methoxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C16H29NO6 — CID 50900189

IUPACtert-butyl N-[(2S,3S)-1-hydroxy-3-methoxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC=C[C@H](OC)[C@H](CO)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO6/c1-9-12(21-8)11(10-18)17(13(19)22-15(2,3)4)14(20)23-16(5,6)7/h9,11-12,18H,1,10H2,2-8H3/t11-,12-/m0/s1
InChIKeyYGMHRTITUVSYMU-RYUDHWBXSA-N
MW331.41 g/mol
LogP2.72
Rot. Bonds5

About tert-butyl N-[(2S,3S)-1-hydroxy-3-methoxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(2S,3S)-1-hydroxy-3-methoxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 50900189) has the molecular formula C16H29NO6 and a molecular weight of 331.41 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-hydroxy-3-methoxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1-hydroxy-3-methoxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID50900189
Molecular FormulaC16H29NO6
Molecular Weight331.41 g/mol
Exact Mass331.20
IUPAC Nametert-butyl N-[(2S,3S)-1-hydroxy-3-methoxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC=C[C@H](OC)[C@H](CO)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO6/c1-9-12(21-8)11(10-18)17(13(19)22-15(2,3)4)14(20)23-16(5,6)7/h9,11-12,18H,1,10H2,2-8H3/t11-,12-/m0/s1
InChIKeyYGMHRTITUVSYMU-RYUDHWBXSA-N
XLogP2.72
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4S)-4-[(1R)-1-hydroxyprop-2-en-1-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10777541
tert-butyl (4R)-4-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10801138
tert-butyl (4S)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11253895
tert-butyl (4R)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10491379
tert-butyl (4R)-2,2-dimethyl-4-[(1S)-1-prop-2-enoxyprop-2-enyl]-1,3-oxazolidine-3-carboxylate
CID 134865983
tert-butyl (4R)-2,2-dimethyl-4-[(1R)-1-prop-2-enoxyprop-2-enyl]-1,3-oxazolidine-3-carboxylate
CID 134865984
tert-butyl (4S)-4-(1-hydroxyprop-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10539081
(4R)-1-(3-Boc-2,2-dimethyloxazolidin-4-yl)prop-2-en-1-ol
CID 57113615
tert-butyl N-[(2S,3R)-1-hydroxy-3-methoxypent-4-en-2-yl]carbamate
CID 88591944
tert-butyl-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamic acid
CID 88898056
tert-butyl-[(2S,3S)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamic acid
CID 88898057
5-Ethenyl-4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 89739149

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-hydroxy-3-methoxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1-hydroxy-3-methoxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 50900189) is tert-butyl N-[(2S,3S)-1-hydroxy-3-methoxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1-hydroxy-3-methoxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1-hydroxy-3-methoxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C=C[C@H](OC)[C@H](CO)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S)-1-hydroxy-3-methoxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is YGMHRTITUVSYMU-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H29NO6/c1-9-12(21-8)11(10-18)17(13(19)22-15(2,3)4)14(20)23-16(5,6)7/h9,11-12,18H,1,10H2,2-8H3/t11-,12-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1-hydroxy-3-methoxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(2S,3S)-1-hydroxy-3-methoxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 331.41 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-1-hydroxy-3-methoxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 50900189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).