(3S)-N-(4-methoxyphenyl)-3-[[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide

C20H28N2O3 — CID 124845627

IUPAC(3S)-N-(4-methoxyphenyl)-3-[[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide
SMILESCOc1ccc(NC(=O)C[C@H](C)N[C@@H]2[C@H]3CCO[C@@H]3C23CCC3)cc1
InChIInChI=1S/C20H28N2O3/c1-13(12-17(23)22-14-4-6-15(24-2)7-5-14)21-18-16-8-11-25-19(16)20(18)9-3-10-20/h4-7,13,16,18-19,21H,3,8-12H2,1-2H3,(H,22,23)/t13-,16+,18+,19-/m0/s1
InChIKeyPVUBSHYYBFWXOT-QVSURHGTSA-N
MW344.45 g/mol
LogP2.96
Rot. Bonds6

About (3S)-N-(4-methoxyphenyl)-3-[[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide

(3S)-N-(4-methoxyphenyl)-3-[[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide (PubChem CID 124845627) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is (3S)-N-(4-methoxyphenyl)-3-[[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide.

Molecular Properties

Compound Name(3S)-N-(4-methoxyphenyl)-3-[[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide
PubChem CID124845627
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name(3S)-N-(4-methoxyphenyl)-3-[[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide
SMILESCOc1ccc(NC(=O)C[C@H](C)N[C@@H]2[C@H]3CCO[C@@H]3C23CCC3)cc1
InChIInChI=1S/C20H28N2O3/c1-13(12-17(23)22-14-4-6-15(24-2)7-5-14)21-18-16-8-11-25-19(16)20(18)9-3-10-20/h4-7,13,16,18-19,21H,3,8-12H2,1-2H3,(H,22,23)/t13-,16+,18+,19-/m0/s1
InChIKeyPVUBSHYYBFWXOT-QVSURHGTSA-N
XLogP2.96
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-N-(4-methoxyphenyl)-3-[[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-methoxyphenyl)-3-[[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide?
The IUPAC name of (3S)-N-(4-methoxyphenyl)-3-[[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide (CID 124845627) is (3S)-N-(4-methoxyphenyl)-3-[[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide.
What is the SMILES notation for (3S)-N-(4-methoxyphenyl)-3-[[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide?
The canonical SMILES for (3S)-N-(4-methoxyphenyl)-3-[[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide is COc1ccc(NC(=O)C[C@H](C)N[C@@H]2[C@H]3CCO[C@@H]3C23CCC3)cc1.
What is the InChIKey of (3S)-N-(4-methoxyphenyl)-3-[[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide?
The InChIKey is PVUBSHYYBFWXOT-QVSURHGTSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-13(12-17(23)22-14-4-6-15(24-2)7-5-14)21-18-16-8-11-25-19(16)20(18)9-3-10-20/h4-7,13,16,18-19,21H,3,8-12H2,1-2H3,(H,22,23)/t13-,16+,18+,19-/m0/s1.
What are the key properties of (3S)-N-(4-methoxyphenyl)-3-[[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide?
(3S)-N-(4-methoxyphenyl)-3-[[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide has a molecular weight of 344.45 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-methoxyphenyl)-3-[[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide is sourced from PubChem (CID 124845627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).