(3aR,4S,6S,7R,7aR)-4,7-dihydroxy-3-methyl-6-[[(1R)-1-phenylethyl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

C16H22N2O4 — CID 14395710

IUPAC(3aR,4S,6S,7R,7aR)-4,7-dihydroxy-3-methyl-6-[[(1R)-1-phenylethyl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESC[C@@H](N[C@H]1C[C@H](O)[C@@H]2[C@@H](OC(=O)N2C)[C@@H]1O)c1ccccc1
InChIInChI=1S/C16H22N2O4/c1-9(10-6-4-3-5-7-10)17-11-8-12(19)13-15(14(11)20)22-16(21)18(13)2/h3-7,9,11-15,17,19-20H,8H2,1-2H3/t9-,11+,12+,13-,14-,15-/m1/s1
InChIKeyFJNPCPXJICHTII-UDYJRIAMSA-N
MW306.36 g/mol
LogP0.65
Rot. Bonds3

About (3aR,4S,6S,7R,7aR)-4,7-dihydroxy-3-methyl-6-[[(1R)-1-phenylethyl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

(3aR,4S,6S,7R,7aR)-4,7-dihydroxy-3-methyl-6-[[(1R)-1-phenylethyl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (PubChem CID 14395710) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (3aR,4S,6S,7R,7aR)-4,7-dihydroxy-3-methyl-6-[[(1R)-1-phenylethyl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name(3aR,4S,6S,7R,7aR)-4,7-dihydroxy-3-methyl-6-[[(1R)-1-phenylethyl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
PubChem CID14395710
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(3aR,4S,6S,7R,7aR)-4,7-dihydroxy-3-methyl-6-[[(1R)-1-phenylethyl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESC[C@@H](N[C@H]1C[C@H](O)[C@@H]2[C@@H](OC(=O)N2C)[C@@H]1O)c1ccccc1
InChIInChI=1S/C16H22N2O4/c1-9(10-6-4-3-5-7-10)17-11-8-12(19)13-15(14(11)20)22-16(21)18(13)2/h3-7,9,11-15,17,19-20H,8H2,1-2H3/t9-,11+,12+,13-,14-,15-/m1/s1
InChIKeyFJNPCPXJICHTII-UDYJRIAMSA-N
XLogP0.65
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3aR,4S,6S,7R,7aR)-4,7-dihydroxy-3-methyl-6-[[(1R)-1-phenylethyl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6S,7R,7aR)-4,7-dihydroxy-3-methyl-6-[[(1R)-1-phenylethyl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The IUPAC name of (3aR,4S,6S,7R,7aR)-4,7-dihydroxy-3-methyl-6-[[(1R)-1-phenylethyl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (CID 14395710) is (3aR,4S,6S,7R,7aR)-4,7-dihydroxy-3-methyl-6-[[(1R)-1-phenylethyl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.
What is the SMILES notation for (3aR,4S,6S,7R,7aR)-4,7-dihydroxy-3-methyl-6-[[(1R)-1-phenylethyl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The canonical SMILES for (3aR,4S,6S,7R,7aR)-4,7-dihydroxy-3-methyl-6-[[(1R)-1-phenylethyl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is C[C@@H](N[C@H]1C[C@H](O)[C@@H]2[C@@H](OC(=O)N2C)[C@@H]1O)c1ccccc1.
What is the InChIKey of (3aR,4S,6S,7R,7aR)-4,7-dihydroxy-3-methyl-6-[[(1R)-1-phenylethyl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The InChIKey is FJNPCPXJICHTII-UDYJRIAMSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-9(10-6-4-3-5-7-10)17-11-8-12(19)13-15(14(11)20)22-16(21)18(13)2/h3-7,9,11-15,17,19-20H,8H2,1-2H3/t9-,11+,12+,13-,14-,15-/m1/s1.
What are the key properties of (3aR,4S,6S,7R,7aR)-4,7-dihydroxy-3-methyl-6-[[(1R)-1-phenylethyl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
(3aR,4S,6S,7R,7aR)-4,7-dihydroxy-3-methyl-6-[[(1R)-1-phenylethyl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one has a molecular weight of 306.36 g/mol, XLogP of 0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6S,7R,7aR)-4,7-dihydroxy-3-methyl-6-[[(1R)-1-phenylethyl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 14395710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).