N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide

C20H27ClN2O3 — CID 155503568

IUPACN-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
SMILESCOCC1(C(=O)N[C@@H]2C[C@H]3CO[C@@H](c4ccc(Cl)cc4)CN3C2)CCC1
InChIInChI=1S/C20H27ClN2O3/c1-25-13-20(7-2-8-20)19(24)22-16-9-17-12-26-18(11-23(17)10-16)14-3-5-15(21)6-4-14/h3-6,16-18H,2,7-13H2,1H3,(H,22,24)/t16-,17+,18-/m1/s1
InChIKeyKAUDDOGYJKMALQ-FGTMMUONSA-N
MW378.90 g/mol
LogP2.79
Rot. Bonds5

About N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide

N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide (PubChem CID 155503568) has the molecular formula C20H27ClN2O3 and a molecular weight of 378.90 g/mol. Its IUPAC name is N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
PubChem CID155503568
Molecular FormulaC20H27ClN2O3
Molecular Weight378.90 g/mol
Exact Mass378.17
IUPAC NameN-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
SMILESCOCC1(C(=O)N[C@@H]2C[C@H]3CO[C@@H](c4ccc(Cl)cc4)CN3C2)CCC1
InChIInChI=1S/C20H27ClN2O3/c1-25-13-20(7-2-8-20)19(24)22-16-9-17-12-26-18(11-23(17)10-16)14-3-5-15(21)6-4-14/h3-6,16-18H,2,7-13H2,1H3,(H,22,24)/t16-,17+,18-/m1/s1
InChIKeyKAUDDOGYJKMALQ-FGTMMUONSA-N
XLogP2.79
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide with MolForge

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Related Compounds

N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(methanesulfonamido)acetamide
CID 154815764
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(dimethylcarbamoylamino)acetamide
CID 155500489
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 154817084
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-hydroxycyclohexane-1-carboxamide
CID 155501075
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 155496300
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-fluoroanilino)acetamide
CID 155494722
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 155493900
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-ethyl-3-methylpyrazole-4-carboxamide
CID 154822709
4-acetamido-N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]benzamide
CID 155500397
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 155498769
(2S)-N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-hydroxy-2-phenylacetamide
CID 155505751
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dimethylpyridine-3-carboxamide
CID 155508939

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide?
The IUPAC name of N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide (CID 155503568) is N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide?
The canonical SMILES for N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide is COCC1(C(=O)N[C@@H]2C[C@H]3CO[C@@H](c4ccc(Cl)cc4)CN3C2)CCC1.
What is the InChIKey of N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide?
The InChIKey is KAUDDOGYJKMALQ-FGTMMUONSA-N. The full InChI is InChI=1S/C20H27ClN2O3/c1-25-13-20(7-2-8-20)19(24)22-16-9-17-12-26-18(11-23(17)10-16)14-3-5-15(21)6-4-14/h3-6,16-18H,2,7-13H2,1H3,(H,22,24)/t16-,17+,18-/m1/s1.
What are the key properties of N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide?
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide has a molecular weight of 378.90 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 155503568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).