(Z)-3-[[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-formylamino]prop-2-enamide

C9H13ClN2O5 — CID 46941506

IUPAC(Z)-3-[[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-formylamino]prop-2-enamide
SMILESNC(=O)/C=C\N(C=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1Cl
InChIInChI=1S/C9H13ClN2O5/c10-7-8(16)5(3-13)17-9(7)12(4-14)2-1-6(11)15/h1-2,4-5,7-9,13,16H,3H2,(H2,11,15)/b2-1-/t5-,7+,8-,9-/m1/s1
InChIKeyOYEBTRZCSHZLMP-JHRPQGOOSA-N
MW264.67 g/mol
LogP-1.87
Rot. Bonds5

About (Z)-3-[[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-formylamino]prop-2-enamide

(Z)-3-[[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-formylamino]prop-2-enamide (PubChem CID 46941506) has the molecular formula C9H13ClN2O5 and a molecular weight of 264.67 g/mol. Its IUPAC name is (Z)-3-[[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-formylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-formylamino]prop-2-enamide
PubChem CID46941506
Molecular FormulaC9H13ClN2O5
Molecular Weight264.67 g/mol
Exact Mass264.05
IUPAC Name(Z)-3-[[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-formylamino]prop-2-enamide
SMILESNC(=O)/C=C\N(C=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1Cl
InChIInChI=1S/C9H13ClN2O5/c10-7-8(16)5(3-13)17-9(7)12(4-14)2-1-6(11)15/h1-2,4-5,7-9,13,16H,3H2,(H2,11,15)/b2-1-/t5-,7+,8-,9-/m1/s1
InChIKeyOYEBTRZCSHZLMP-JHRPQGOOSA-N
XLogP-1.87
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 5-1.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-4-chloro-6-(hydroxymethyl)oxane-2,3,5-triol
CID 172641831
1-nitroso-1-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 88701616
(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxamide
CID 54053489
(3S,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbaldehyde
CID 170416081
N-[(Z)-3-amino-3-methyliminoprop-1-enyl]-N-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]formamide
CID 144532442
N-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylacetamide
CID 54363629
2-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 164585397
(3R,4S,5S,6R)-3-chloro-6-(hydroxymethyl)oxane-2,4,5-triol
CID 11694096
(2R,3R,4S,5R,6R)-3-chloro-6-(hydroxymethyl)oxane-2,4,5-triol
CID 15173008
(3R,4S,5R)-3-chloro-6-(hydroxymethyl)oxane-2,4,5-triol
CID 59658655
(2R,3S,4R,5R)-2-chloro-5-(hydroxymethyl)oxolane-3,4-diol
CID 56990927
(2R,3R,4R,5R)-2-chloro-5-(hydroxymethyl)oxolane-3,4-diol
CID 70382401

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-formylamino]prop-2-enamide?
The IUPAC name of (Z)-3-[[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-formylamino]prop-2-enamide (CID 46941506) is (Z)-3-[[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-formylamino]prop-2-enamide.
What is the SMILES notation for (Z)-3-[[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-formylamino]prop-2-enamide?
The canonical SMILES for (Z)-3-[[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-formylamino]prop-2-enamide is NC(=O)/C=C\N(C=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1Cl.
What is the InChIKey of (Z)-3-[[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-formylamino]prop-2-enamide?
The InChIKey is OYEBTRZCSHZLMP-JHRPQGOOSA-N. The full InChI is InChI=1S/C9H13ClN2O5/c10-7-8(16)5(3-13)17-9(7)12(4-14)2-1-6(11)15/h1-2,4-5,7-9,13,16H,3H2,(H2,11,15)/b2-1-/t5-,7+,8-,9-/m1/s1.
What are the key properties of (Z)-3-[[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-formylamino]prop-2-enamide?
(Z)-3-[[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-formylamino]prop-2-enamide has a molecular weight of 264.67 g/mol, XLogP of -1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-formylamino]prop-2-enamide is sourced from PubChem (CID 46941506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).