ethyl N-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate

C9H17NO7 — CID 7628008

IUPACethyl N-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate
SMILESCCOC(=O)N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H17NO7/c1-2-16-9(15)10-8-7(14)6(13)5(12)4(3-11)17-8/h4-8,11-14H,2-3H2,1H3,(H,10,15)/t4-,5+,6+,7+,8-/m0/s1
InChIKeyMSTPJGNXIVKVPO-WCMLQCRESA-N
MW251.23 g/mol
LogP-2.47
Rot. Bonds3

About ethyl N-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate

ethyl N-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate (PubChem CID 7628008) has the molecular formula C9H17NO7 and a molecular weight of 251.23 g/mol. Its IUPAC name is ethyl N-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate
PubChem CID7628008
Molecular FormulaC9H17NO7
Molecular Weight251.23 g/mol
Exact Mass251.10
IUPAC Nameethyl N-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate
SMILESCCOC(=O)N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H17NO7/c1-2-16-9(15)10-8-7(14)6(13)5(12)4(3-11)17-8/h4-8,11-14H,2-3H2,1H3,(H,10,15)/t4-,5+,6+,7+,8-/m0/s1
InChIKeyMSTPJGNXIVKVPO-WCMLQCRESA-N
XLogP-2.47
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 5-2.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze ethyl N-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate with MolForge

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Related Compounds

1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 5239774
2-deuterio-N-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 140868360
ethyl 4-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate
CID 129449560
ethyl 4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate
CID 4983695
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
CID 131856810
2-amino-N-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetamide;hydrochloride
CID 171381064
2-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 6453781
ethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 59036373
2-bromo-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 11174069
ethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate
CID 100913543
N-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide
CID 70985585
[(3S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
CID 3035110

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate?
The IUPAC name of ethyl N-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate (CID 7628008) is ethyl N-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate?
The canonical SMILES for ethyl N-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate is CCOC(=O)N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of ethyl N-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate?
The InChIKey is MSTPJGNXIVKVPO-WCMLQCRESA-N. The full InChI is InChI=1S/C9H17NO7/c1-2-16-9(15)10-8-7(14)6(13)5(12)4(3-11)17-8/h4-8,11-14H,2-3H2,1H3,(H,10,15)/t4-,5+,6+,7+,8-/m0/s1.
What are the key properties of ethyl N-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate?
ethyl N-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate has a molecular weight of 251.23 g/mol, XLogP of -2.47, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate is sourced from PubChem (CID 7628008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).