tert-butyl-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamic acid

C12H23NO5 — CID 88898056

IUPACtert-butyl-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamic acid
SMILESC=C[C@@H](OCOC)[C@H](CO)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H23NO5/c1-6-10(18-8-17-5)9(7-14)13(11(15)16)12(2,3)4/h6,9-10,14H,1,7-8H2,2-5H3,(H,15,16)/t9-,10+/m0/s1
InChIKeyUCXKFZQGBFAHDZ-VHSXEESVSA-N
MW261.32 g/mol
LogP1.30
Rot. Bonds7

About tert-butyl-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamic acid

tert-butyl-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamic acid (PubChem CID 88898056) has the molecular formula C12H23NO5 and a molecular weight of 261.32 g/mol. Its IUPAC name is tert-butyl-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamic acid
PubChem CID88898056
Molecular FormulaC12H23NO5
Molecular Weight261.32 g/mol
Exact Mass261.16
IUPAC Nametert-butyl-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamic acid
SMILESC=C[C@@H](OCOC)[C@H](CO)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H23NO5/c1-6-10(18-8-17-5)9(7-14)13(11(15)16)12(2,3)4/h6,9-10,14H,1,7-8H2,2-5H3,(H,15,16)/t9-,10+/m0/s1
InChIKeyUCXKFZQGBFAHDZ-VHSXEESVSA-N
XLogP1.30
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2S,3S)-3-(methoxymethoxy)pent-4-en-2-yl]-N-prop-2-enylcarbamate
CID 134860000
tert-butyl N-[(2S,3S)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate
CID 124647116
tert-Butyl-(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl-carbamate
CID 86670891
tert-butyl-[(2S,3S)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamic acid
CID 88898057
tert-butyl-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamic acid
CID 88898121
tert-butyl-[(E,2S,3S)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamic acid
CID 88898122
tert-butyl-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamic acid
CID 173467392
tert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]-N-prop-2-enylcarbamate
CID 11953600
tert-butyl N-[(2R,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate
CID 24888051
tert-butyl N-[(2S,3S)-1-hydroxy-3-methoxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 50900189
tert-butyl N-[(2S)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate
CID 101373624

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamic acid (CID 88898056) is tert-butyl-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamic acid is C=C[C@@H](OCOC)[C@H](CO)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamic acid?
The InChIKey is UCXKFZQGBFAHDZ-VHSXEESVSA-N. The full InChI is InChI=1S/C12H23NO5/c1-6-10(18-8-17-5)9(7-14)13(11(15)16)12(2,3)4/h6,9-10,14H,1,7-8H2,2-5H3,(H,15,16)/t9-,10+/m0/s1.
What are the key properties of tert-butyl-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamic acid?
tert-butyl-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamic acid has a molecular weight of 261.32 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamic acid is sourced from PubChem (CID 88898056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).