tert-butyl N-[(2S)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate

C12H23NO5 — CID 101373624

IUPACtert-butyl N-[(2S)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate
SMILESC=CC(OCOC)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO5/c1-6-10(17-8-16-5)9(7-14)13-11(15)18-12(2,3)4/h6,9-10,14H,1,7-8H2,2-5H3,(H,13,15)/t9-,10?/m0/s1
InChIKeyNCVXREWZTNCAEI-RGURZIINSA-N
MW261.32 g/mol
LogP1.05
Rot. Bonds7

About tert-butyl N-[(2S)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate

tert-butyl N-[(2S)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate (PubChem CID 101373624) has the molecular formula C12H23NO5 and a molecular weight of 261.32 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate
PubChem CID101373624
Molecular FormulaC12H23NO5
Molecular Weight261.32 g/mol
Exact Mass261.16
IUPAC Nametert-butyl N-[(2S)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate
SMILESC=CC(OCOC)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO5/c1-6-10(17-8-16-5)9(7-14)13-11(15)18-12(2,3)4/h6,9-10,14H,1,7-8H2,2-5H3,(H,13,15)/t9-,10?/m0/s1
InChIKeyNCVXREWZTNCAEI-RGURZIINSA-N
XLogP1.05
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamate
CID 44551220
tert-butyl N-[(2S,3S)-1-hydroxy-3-phenylmethoxypent-4-en-2-yl]carbamate
CID 130647619
tert-butyl N-[(4R)-3-(methoxymethoxy)-5-oxoocta-1,6,7-trien-4-yl]carbamate
CID 101373626
tert-butyl N-[(1R,2R)-1-(furan-2-yl)-2-(methoxymethoxy)but-3-enyl]carbamate
CID 101373628
tert-butyl N-[(2S,3S)-1-hydroxy-3-(2-methoxyethoxymethoxy)pentan-2-yl]carbamate
CID 15458662
tert-butyl N-[(3S,4S)-4,5-dihydroxypent-1-en-3-yl]carbamate
CID 10878590
tert-butyl N-[(3S)-1-hydroxy-2-sulfanylhex-5-en-3-yl]carbamate
CID 89204455
tert-butyl N-[(2S,3S,4R)-1-cyano-3,4-dihydroxyhex-5-en-2-yl]carbamate
CID 10515230
tert-butyl N-[(2R,3S)-1,3-dihydroxy-4-methylpentan-2-yl]carbamate
CID 14310881
tert-butyl N-(4-fluoro-1-hydroxy-3-methylbutan-2-yl)carbamate
CID 130004044
tert-butyl N-[1-hydroxy-3-(methoxymethoxy)propan-2-yl]carbamate
CID 19691499
tert-butyl N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]carbamate
CID 87666537

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate (CID 101373624) is tert-butyl N-[(2S)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate is C=CC(OCOC)[C@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate?
The InChIKey is NCVXREWZTNCAEI-RGURZIINSA-N. The full InChI is InChI=1S/C12H23NO5/c1-6-10(17-8-16-5)9(7-14)13-11(15)18-12(2,3)4/h6,9-10,14H,1,7-8H2,2-5H3,(H,13,15)/t9-,10?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate?
tert-butyl N-[(2S)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate has a molecular weight of 261.32 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate is sourced from PubChem (CID 101373624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).