N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-2-cyclopropylacetamide

C20H27ClN2O4 — CID 54638825

IUPACN-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-2-cyclopropylacetamide
SMILESO=C(C[C@@H]1CC[C@@H](NC(=O)CC2CC2)[C@H](CO)O1)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN2O4/c21-15-5-3-14(4-6-15)11-22-19(25)10-16-7-8-17(18(12-24)27-16)23-20(26)9-13-1-2-13/h3-6,13,16-18,24H,1-2,7-12H2,(H,22,25)(H,23,26)/t16-,17+,18-/m0/s1
InChIKeyQFAVGRCFIOJHOR-KSZLIROESA-N
MW394.90 g/mol
LogP2.17
Rot. Bonds8

About N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-2-cyclopropylacetamide

N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-2-cyclopropylacetamide (PubChem CID 54638825) has the molecular formula C20H27ClN2O4 and a molecular weight of 394.90 g/mol. Its IUPAC name is N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-2-cyclopropylacetamide.

Molecular Properties

Compound NameN-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-2-cyclopropylacetamide
PubChem CID54638825
Molecular FormulaC20H27ClN2O4
Molecular Weight394.90 g/mol
Exact Mass394.17
IUPAC NameN-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-2-cyclopropylacetamide
SMILESO=C(C[C@@H]1CC[C@@H](NC(=O)CC2CC2)[C@H](CO)O1)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN2O4/c21-15-5-3-14(4-6-15)11-22-19(25)10-16-7-8-17(18(12-24)27-16)23-20(26)9-13-1-2-13/h3-6,13,16-18,24H,1-2,7-12H2,(H,22,25)(H,23,26)/t16-,17+,18-/m0/s1
InChIKeyQFAVGRCFIOJHOR-KSZLIROESA-N
XLogP2.17
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-2-cyclopropylacetamide?
The IUPAC name of N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-2-cyclopropylacetamide (CID 54638825) is N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-2-cyclopropylacetamide.
What is the SMILES notation for N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-2-cyclopropylacetamide?
The canonical SMILES for N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-2-cyclopropylacetamide is O=C(C[C@@H]1CC[C@@H](NC(=O)CC2CC2)[C@H](CO)O1)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-2-cyclopropylacetamide?
The InChIKey is QFAVGRCFIOJHOR-KSZLIROESA-N. The full InChI is InChI=1S/C20H27ClN2O4/c21-15-5-3-14(4-6-15)11-22-19(25)10-16-7-8-17(18(12-24)27-16)23-20(26)9-13-1-2-13/h3-6,13,16-18,24H,1-2,7-12H2,(H,22,25)(H,23,26)/t16-,17+,18-/m0/s1.
What are the key properties of N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-2-cyclopropylacetamide?
N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-2-cyclopropylacetamide has a molecular weight of 394.90 g/mol, XLogP of 2.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-2-cyclopropylacetamide is sourced from PubChem (CID 54638825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).