(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-3-chloro-2-hydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C15H21Cl2NO5 — CID 58975300

IUPAC(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-3-chloro-2-hydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESC[C@@]12OC(=O)[C@]1([C@@H](O)[C@H]1CCCC(Cl)C1O)NC(=O)[C@@H]2CCCl
InChIInChI=1S/C15H21Cl2NO5/c1-14-8(5-6-16)12(21)18-15(14,13(22)23-14)11(20)7-3-2-4-9(17)10(7)19/h7-11,19-20H,2-6H2,1H3,(H,18,21)/t7-,8-,9?,10?,11-,14-,15-/m0/s1
InChIKeyNQHGLNAPMWOUKN-GLEWZHBHSA-N
MW366.24 g/mol
LogP0.54
Rot. Bonds4

About (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-3-chloro-2-hydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-3-chloro-2-hydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 58975300) has the molecular formula C15H21Cl2NO5 and a molecular weight of 366.24 g/mol. Its IUPAC name is (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-3-chloro-2-hydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-3-chloro-2-hydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID58975300
Molecular FormulaC15H21Cl2NO5
Molecular Weight366.24 g/mol
Exact Mass365.08
IUPAC Name(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-3-chloro-2-hydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESC[C@@]12OC(=O)[C@]1([C@@H](O)[C@H]1CCCC(Cl)C1O)NC(=O)[C@@H]2CCCl
InChIInChI=1S/C15H21Cl2NO5/c1-14-8(5-6-16)12(21)18-15(14,13(22)23-14)11(20)7-3-2-4-9(17)10(7)19/h7-11,19-20H,2-6H2,1H3,(H,18,21)/t7-,8-,9?,10?,11-,14-,15-/m0/s1
InChIKeyNQHGLNAPMWOUKN-GLEWZHBHSA-N
XLogP0.54
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-3-chloro-2-hydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-3-chloro-2-hydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 58975300) is (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-3-chloro-2-hydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-3-chloro-2-hydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-3-chloro-2-hydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is C[C@@]12OC(=O)[C@]1([C@@H](O)[C@H]1CCCC(Cl)C1O)NC(=O)[C@@H]2CCCl.
What is the InChIKey of (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-3-chloro-2-hydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is NQHGLNAPMWOUKN-GLEWZHBHSA-N. The full InChI is InChI=1S/C15H21Cl2NO5/c1-14-8(5-6-16)12(21)18-15(14,13(22)23-14)11(20)7-3-2-4-9(17)10(7)19/h7-11,19-20H,2-6H2,1H3,(H,18,21)/t7-,8-,9?,10?,11-,14-,15-/m0/s1.
What are the key properties of (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-3-chloro-2-hydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-3-chloro-2-hydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 366.24 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-3-chloro-2-hydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 58975300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).