methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate

C17H21NO4 — CID 54337610

IUPACmethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1C2CCC(C2)C1NC(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO4/c1-21-16(19)14-12-7-8-13(9-12)15(14)18-17(20)22-10-11-5-3-2-4-6-11/h2-6,12-15H,7-10H2,1H3,(H,18,20)
InChIKeyTWPPSDKRJODOAY-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.50
Rot. Bonds4

About methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate

methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 54337610) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID54337610
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namemethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1C2CCC(C2)C1NC(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO4/c1-21-16(19)14-12-7-8-13(9-12)15(14)18-17(20)22-10-11-5-3-2-4-6-11/h2-6,12-15H,7-10H2,1H3,(H,18,20)
InChIKeyTWPPSDKRJODOAY-UHFFFAOYSA-N
XLogP2.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(1S,2S,3S,4R)-3-ethyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 171422180
methyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134950616
methyl (2S,3R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58339576
methyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59847813
methyl 3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 14330860
benzyl (1S,2R,3S,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124860303
benzyl (1S,2R,3R,4S)-3-[[(2S)-1-methoxypropan-2-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124848495
benzyl (1S,2S,3S,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124860302
benzyl (1S,2R,3R,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124860304
cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 101218865
ethyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 130456883
ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 164670189

Frequently Asked Questions

What is the IUPAC name of methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate (CID 54337610) is methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C1C2CCC(C2)C1NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is TWPPSDKRJODOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-21-16(19)14-12-7-8-13(9-12)15(14)18-17(20)22-10-11-5-3-2-4-6-11/h2-6,12-15H,7-10H2,1H3,(H,18,20).
What are the key properties of methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate?
methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 54337610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).