dimethyl (1S,2S,4S,5S)-2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate

C18H21NO6 — CID 10617631

IUPACdimethyl (1S,2S,4S,5S)-2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2C[C@@H]1[C@](NC(=O)OCc1ccccc1)(C(=O)OC)C2
InChIInChI=1S/C18H21NO6/c1-23-15(20)14-12-8-13(14)18(9-12,16(21)24-2)19-17(22)25-10-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3,(H,19,22)/t12-,13-,14-,18-/m0/s1
InChIKeyKBEAUQULSOAZFJ-NUXNZHGMSA-N
MW347.37 g/mol
LogP1.65
Rot. Bonds5

About dimethyl (1S,2S,4S,5S)-2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate

dimethyl (1S,2S,4S,5S)-2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate (PubChem CID 10617631) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is dimethyl (1S,2S,4S,5S)-2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,4S,5S)-2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate
PubChem CID10617631
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Namedimethyl (1S,2S,4S,5S)-2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2C[C@@H]1[C@](NC(=O)OCc1ccccc1)(C(=O)OC)C2
InChIInChI=1S/C18H21NO6/c1-23-15(20)14-12-8-13(14)18(9-12,16(21)24-2)19-17(22)25-10-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3,(H,19,22)/t12-,13-,14-,18-/m0/s1
InChIKeyKBEAUQULSOAZFJ-NUXNZHGMSA-N
XLogP1.65
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 59086257
trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 101253241
methyl 2-(1,1-difluoro-2-phenylethyl)-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 163665985
2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 131162341
benzyl N-(1-carbamoyl-2-phenylcyclopropyl)carbamate
CID 143923916
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 54337610
trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate
CID 23629479
1-O-ethyl 3-O-methyl (3R,5R)-5-phenyl-3-(phenylmethoxycarbonylamino)cyclopentene-1,3-dicarboxylate
CID 102213170
diethyl (1S,2S,5R,6S)-4-methylidene-2-(phenylmethoxycarbonylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 86691272
benzyl N-[(1S,8R)-2-tricyclo[6.2.1.02,7]undecanyl]carbamate
CID 167144822
methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
CID 57467426

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,4S,5S)-2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,4S,5S)-2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate (CID 10617631) is dimethyl (1S,2S,4S,5S)-2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,4S,5S)-2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,4S,5S)-2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate is COC(=O)[C@H]1[C@H]2C[C@@H]1[C@](NC(=O)OCc1ccccc1)(C(=O)OC)C2.
What is the InChIKey of dimethyl (1S,2S,4S,5S)-2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate?
The InChIKey is KBEAUQULSOAZFJ-NUXNZHGMSA-N. The full InChI is InChI=1S/C18H21NO6/c1-23-15(20)14-12-8-13(14)18(9-12,16(21)24-2)19-17(22)25-10-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3,(H,19,22)/t12-,13-,14-,18-/m0/s1.
What are the key properties of dimethyl (1S,2S,4S,5S)-2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate?
dimethyl (1S,2S,4S,5S)-2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate has a molecular weight of 347.37 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,4S,5S)-2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate is sourced from PubChem (CID 10617631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).