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

C20H28N2O3 — CID 129446078

IUPAC(3S)-N-(2-methoxyphenyl)-3-[[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide
SMILESCOc1ccccc1NC(=O)C[C@H](C)N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2
InChIInChI=1S/C20H28N2O3/c1-13(12-17(23)22-15-6-3-4-7-16(15)24-2)21-18-14-8-11-25-19(14)20(18)9-5-10-20/h3-4,6-7,13-14,18-19,21H,5,8-12H2,1-2H3,(H,22,23)/t13-,14-,18+,19+/m0/s1
InChIKeyKOCWEBUPPALMJV-YXUGBTPSSA-N
MW344.45 g/mol
LogP2.96
Rot. Bonds6

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

(3S)-N-(2-methoxyphenyl)-3-[[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide (PubChem CID 129446078) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is (3S)-N-(2-methoxyphenyl)-3-[[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide.

Molecular Properties

Compound Name(3S)-N-(2-methoxyphenyl)-3-[[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide
PubChem CID129446078
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name(3S)-N-(2-methoxyphenyl)-3-[[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide
SMILESCOc1ccccc1NC(=O)C[C@H](C)N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2
InChIInChI=1S/C20H28N2O3/c1-13(12-17(23)22-15-6-3-4-7-16(15)24-2)21-18-14-8-11-25-19(14)20(18)9-5-10-20/h3-4,6-7,13-14,18-19,21H,5,8-12H2,1-2H3,(H,22,23)/t13-,14-,18+,19+/m0/s1
InChIKeyKOCWEBUPPALMJV-YXUGBTPSSA-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-(2-methoxyphenyl)-3-[[(1R,5S,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-(2-methoxyphenyl)-3-[[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide?
The IUPAC name of (3S)-N-(2-methoxyphenyl)-3-[[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide (CID 129446078) is (3S)-N-(2-methoxyphenyl)-3-[[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide.
What is the SMILES notation for (3S)-N-(2-methoxyphenyl)-3-[[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide?
The canonical SMILES for (3S)-N-(2-methoxyphenyl)-3-[[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide is COc1ccccc1NC(=O)C[C@H](C)N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2.
What is the InChIKey of (3S)-N-(2-methoxyphenyl)-3-[[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide?
The InChIKey is KOCWEBUPPALMJV-YXUGBTPSSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-13(12-17(23)22-15-6-3-4-7-16(15)24-2)21-18-14-8-11-25-19(14)20(18)9-5-10-20/h3-4,6-7,13-14,18-19,21H,5,8-12H2,1-2H3,(H,22,23)/t13-,14-,18+,19+/m0/s1.
What are the key properties of (3S)-N-(2-methoxyphenyl)-3-[[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide?
(3S)-N-(2-methoxyphenyl)-3-[[(1R,5S,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-(2-methoxyphenyl)-3-[[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide is sourced from PubChem (CID 129446078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).