benzyl N-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-(4-methoxyphenyl)methyl]carbamate

C21H25NO5 — CID 102287259

IUPACbenzyl N-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc([C@@H](NC(=O)OCc2ccccc2)C2COC(C)(C)O2)cc1
InChIInChI=1S/C21H25NO5/c1-21(2)26-14-18(27-21)19(16-9-11-17(24-3)12-10-16)22-20(23)25-13-15-7-5-4-6-8-15/h4-12,18-19H,13-14H2,1-3H3,(H,22,23)/t18?,19-/m1/s1
InChIKeyWQFDTMBQNHTNQN-MUMRKEEXSA-N
MW371.43 g/mol
LogP3.81
Rot. Bonds6

About benzyl N-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-(4-methoxyphenyl)methyl]carbamate

benzyl N-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-(4-methoxyphenyl)methyl]carbamate (PubChem CID 102287259) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is benzyl N-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-(4-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-(4-methoxyphenyl)methyl]carbamate
PubChem CID102287259
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namebenzyl N-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc([C@@H](NC(=O)OCc2ccccc2)C2COC(C)(C)O2)cc1
InChIInChI=1S/C21H25NO5/c1-21(2)26-14-18(27-21)19(16-9-11-17(24-3)12-10-16)22-20(23)25-13-15-7-5-4-6-8-15/h4-12,18-19H,13-14H2,1-3H3,(H,22,23)/t18?,19-/m1/s1
InChIKeyWQFDTMBQNHTNQN-MUMRKEEXSA-N
XLogP3.81
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(1S)-2-amino-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate
CID 13388547
benzyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]carbamate
CID 11290277
benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate
CID 126575938
[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2-(phenylmethoxycarbonylamino)acetate
CID 100917352
(3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(4-methoxyphenyl)methoxy]propan-1-ol
CID 11185547
benzyl N-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]carbamate
CID 102386370
benzyl N-[1-(4-methoxyphenyl)but-3-enyl]carbamate
CID 11392783
methyl (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enoate
CID 11716472
trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 101253241
ethyl 2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methoxyphenyl)methoxy]acetate
CID 11012767
benzyl N-[(S)-[(1S,2R)-2-methyl-2-[[(S)-[(1S,2R)-2-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate
CID 22525048
[(1S,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethyl] acetate
CID 10834457

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-(4-methoxyphenyl)methyl]carbamate?
The IUPAC name of benzyl N-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-(4-methoxyphenyl)methyl]carbamate (CID 102287259) is benzyl N-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-(4-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for benzyl N-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-(4-methoxyphenyl)methyl]carbamate?
The canonical SMILES for benzyl N-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-(4-methoxyphenyl)methyl]carbamate is COc1ccc([C@@H](NC(=O)OCc2ccccc2)C2COC(C)(C)O2)cc1.
What is the InChIKey of benzyl N-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-(4-methoxyphenyl)methyl]carbamate?
The InChIKey is WQFDTMBQNHTNQN-MUMRKEEXSA-N. The full InChI is InChI=1S/C21H25NO5/c1-21(2)26-14-18(27-21)19(16-9-11-17(24-3)12-10-16)22-20(23)25-13-15-7-5-4-6-8-15/h4-12,18-19H,13-14H2,1-3H3,(H,22,23)/t18?,19-/m1/s1.
What are the key properties of benzyl N-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-(4-methoxyphenyl)methyl]carbamate?
benzyl N-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-(4-methoxyphenyl)methyl]carbamate has a molecular weight of 371.43 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 102287259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).