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

C18H23NO6 — CID 11057206

IUPACcis-methyl (1S,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-IYOUNJFTSA-N
MW349.38 g/mol
LogP2.00
Rot. Bonds5

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

cis-methyl (1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate (PubChem CID 11057206) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is cis-methyl (1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
PubChem CID11057206
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Namecis-methyl (1S,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-IYOUNJFTSA-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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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate (CID 11057206) is cis-methyl (1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,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 cis-methyl (1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate?
The InChIKey is AAGKHCUELJJIMG-IYOUNJFTSA-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 cis-methyl (1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate?
cis-methyl (1S,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 cis-methyl (1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate is sourced from PubChem (CID 11057206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).