N-[4-[2-[[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-2-oxoethyl]phenyl]cyclopropanecarboxamide

C22H31N3O3 — CID 155494928

IUPACN-[4-[2-[[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-2-oxoethyl]phenyl]cyclopropanecarboxamide
SMILESCC(C)[C@@H]1CN2C[C@@H](NC(=O)Cc3ccc(NC(=O)C4CC4)cc3)C[C@H]2CO1
InChIInChI=1S/C22H31N3O3/c1-14(2)20-12-25-11-18(10-19(25)13-28-20)23-21(26)9-15-3-7-17(8-4-15)24-22(27)16-5-6-16/h3-4,7-8,14,16,18-20H,5-6,9-13H2,1-2H3,(H,23,26)(H,24,27)/t18-,19-,20-/m0/s1
InChIKeyCWIRHRPEZUZQME-UFYCRDLUSA-N
MW385.51 g/mol
LogP2.19
Rot. Bonds6

About N-[4-[2-[[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-2-oxoethyl]phenyl]cyclopropanecarboxamide

N-[4-[2-[[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-2-oxoethyl]phenyl]cyclopropanecarboxamide (PubChem CID 155494928) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[4-[2-[[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-2-oxoethyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-[[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-2-oxoethyl]phenyl]cyclopropanecarboxamide
PubChem CID155494928
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC NameN-[4-[2-[[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-2-oxoethyl]phenyl]cyclopropanecarboxamide
SMILESCC(C)[C@@H]1CN2C[C@@H](NC(=O)Cc3ccc(NC(=O)C4CC4)cc3)C[C@H]2CO1
InChIInChI=1S/C22H31N3O3/c1-14(2)20-12-25-11-18(10-19(25)13-28-20)23-21(26)9-15-3-7-17(8-4-15)24-22(27)16-5-6-16/h3-4,7-8,14,16,18-20H,5-6,9-13H2,1-2H3,(H,23,26)(H,24,27)/t18-,19-,20-/m0/s1
InChIKeyCWIRHRPEZUZQME-UFYCRDLUSA-N
XLogP2.19
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-[2-[[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-2-oxoethyl]phenyl]cyclopropanecarboxamide with MolForge

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Related Compounds

N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-hydroxyphenyl)acetamide
CID 155496203
N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-methylphenyl)acetamide
CID 155501169
N-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 155497065
N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-fluorobenzamide
CID 155492169
6-amino-N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]pyridine-2-carboxamide
CID 155497790
N-[4-(4-hydroxypentanoylamino)phenyl]cyclopropanecarboxamide
CID 79193207
N-[4-[2-[(3-hydroxy-4-methylpentyl)amino]-2-oxoethyl]phenyl]cyclopropanecarboxamide
CID 111470381
N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
CID 155505828
N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-phenylmethanesulfonamide
CID 154819842
N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzamide
CID 155500603
N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanamide
CID 155495582
(3R,7R,8aS)-N-(1-benzylpiperidin-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
CID 155495746

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-2-oxoethyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[2-[[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-2-oxoethyl]phenyl]cyclopropanecarboxamide (CID 155494928) is N-[4-[2-[[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-2-oxoethyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[2-[[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-2-oxoethyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[2-[[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-2-oxoethyl]phenyl]cyclopropanecarboxamide is CC(C)[C@@H]1CN2C[C@@H](NC(=O)Cc3ccc(NC(=O)C4CC4)cc3)C[C@H]2CO1.
What is the InChIKey of N-[4-[2-[[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-2-oxoethyl]phenyl]cyclopropanecarboxamide?
The InChIKey is CWIRHRPEZUZQME-UFYCRDLUSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-14(2)20-12-25-11-18(10-19(25)13-28-20)23-21(26)9-15-3-7-17(8-4-15)24-22(27)16-5-6-16/h3-4,7-8,14,16,18-20H,5-6,9-13H2,1-2H3,(H,23,26)(H,24,27)/t18-,19-,20-/m0/s1.
What are the key properties of N-[4-[2-[[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-2-oxoethyl]phenyl]cyclopropanecarboxamide?
N-[4-[2-[[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-2-oxoethyl]phenyl]cyclopropanecarboxamide has a molecular weight of 385.51 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-2-oxoethyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 155494928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).