trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate

C18H23NO6 — CID 101253241

IUPACtrans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(NC(=O)OCc2ccccc2)C[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H23NO6/c1-17(2)24-11-14(25-17)13-9-18(13,15(20)22-3)19-16(21)23-10-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,21)/t13-,14+,18+/m0/s1
InChIKeyAAGKHCUELJJIMG-PMUMKWKESA-N
MW349.38 g/mol
LogP2.00
Rot. Bonds5

About trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate

trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate (PubChem CID 101253241) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
PubChem CID101253241
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Nametrans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(NC(=O)OCc2ccccc2)C[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H23NO6/c1-17(2)24-11-14(25-17)13-9-18(13,15(20)22-3)19-16(21)23-10-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,21)/t13-,14+,18+/m0/s1
InChIKeyAAGKHCUELJJIMG-PMUMKWKESA-N
XLogP2.00
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[(1R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]carbamate
CID 11845705
dimethyl (1S,2S,4S,5S)-2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 10617631
dimethyl 2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 59086257
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
methyl 2-(1,1-difluoro-2-phenylethyl)-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 163665985
benzyl 3,3-dimethyl-2,4-dioxabicyclo[4.2.0]octane-7-carboxylate
CID 170055279
benzyl N-[(3aS,7S,8aS)-5-hydroxy-2,2-dimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]dioxol-7-yl]carbamate
CID 10314893
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 162941220
[(3aS,5S,6S,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 162941219
benzyl N-[(1S)-2-amino-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate
CID 13388547
[(3aS,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 25425999
[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 163073134

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate (CID 101253241) is trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate is COC(=O)[C@@]1(NC(=O)OCc2ccccc2)C[C@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate?
The InChIKey is AAGKHCUELJJIMG-PMUMKWKESA-N. The full InChI is InChI=1S/C18H23NO6/c1-17(2)24-11-14(25-17)13-9-18(13,15(20)22-3)19-16(21)23-10-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,21)/t13-,14+,18+/m0/s1.
What are the key properties of trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate?
trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate has a molecular weight of 349.38 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate is sourced from PubChem (CID 101253241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).