methyl (1R,2R,3S,4S)-3-[methyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C17H21NO5 — CID 170360633

IUPACmethyl (1R,2R,3S,4S)-3-[methyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](N(C)C(=O)OCc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C17H21NO5/c1-18(17(20)22-10-11-6-4-3-5-7-11)15-13-9-8-12(23-13)14(15)16(19)21-2/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14+,15-/m1/s1
InChIKeyJXQKABLEAPDCKE-CBBWQLFWSA-N
MW319.36 g/mol
LogP1.97
Rot. Bonds4

About methyl (1R,2R,3S,4S)-3-[methyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate

methyl (1R,2R,3S,4S)-3-[methyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 170360633) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl (1R,2R,3S,4S)-3-[methyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S,4S)-3-[methyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID170360633
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namemethyl (1R,2R,3S,4S)-3-[methyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](N(C)C(=O)OCc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C17H21NO5/c1-18(17(20)22-10-11-6-4-3-5-7-11)15-13-9-8-12(23-13)14(15)16(19)21-2/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14+,15-/m1/s1
InChIKeyJXQKABLEAPDCKE-CBBWQLFWSA-N
XLogP1.97
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1R,2R,3S,4S)-3-[methyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (1S,2S,3S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 102354062
methyl 3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 14330860
benzyl N-(4-aminocyclohexyl)-N-methylcarbamate
CID 91599052
benzyl N-[(3S)-3,4-dihydroxycyclopentyl]-N-methylcarbamate
CID 144529181
benzyl N-methyl-N-(2-oxoazetidin-3-yl)carbamate
CID 90426419
benzyl N-[(1R,3R,4S)-3,4-dihydroxycyclohexyl]-N-methylcarbamate
CID 67475983
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-(3-aminocyclohexyl)-N-methylcarbamate
CID 138114146
benzyl N-cyclopropyloxy-N-methylcarbamate
CID 169312845
2-[[(1R,2R)-2-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]amino]acetic acid
CID 96554081
benzyl N-[4-[(2-aminoacetyl)amino]cyclohexyl]-N-methylcarbamate
CID 66566678
3-[(3-methoxyphenyl)methoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 21127827

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S,4S)-3-[methyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1R,2R,3S,4S)-3-[methyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 170360633) is methyl (1R,2R,3S,4S)-3-[methyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S,4S)-3-[methyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1R,2R,3S,4S)-3-[methyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@@H]1[C@H](N(C)C(=O)OCc2ccccc2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of methyl (1R,2R,3S,4S)-3-[methyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is JXQKABLEAPDCKE-CBBWQLFWSA-N. The full InChI is InChI=1S/C17H21NO5/c1-18(17(20)22-10-11-6-4-3-5-7-11)15-13-9-8-12(23-13)14(15)16(19)21-2/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14+,15-/m1/s1.
What are the key properties of methyl (1R,2R,3S,4S)-3-[methyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
methyl (1R,2R,3S,4S)-3-[methyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,4S)-3-[methyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 170360633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).