tert-butyl N-[3-(2-cyano-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate

C16H22N2O5 — CID 170832611

IUPACtert-butyl N-[3-(2-cyano-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCOc1ccc(C#N)c(C(O)C(O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H22N2O5/c1-16(2,3)23-15(21)18-9-13(19)14(20)12-7-11(22-4)6-5-10(12)8-17/h5-7,13-14,19-20H,9H2,1-4H3,(H,18,21)
InChIKeyBHYQDYWBPXSSDD-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.49
Rot. Bonds5

About tert-butyl N-[3-(2-cyano-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate

tert-butyl N-[3-(2-cyano-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170832611) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is tert-butyl N-[3-(2-cyano-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-cyano-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID170832611
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Nametert-butyl N-[3-(2-cyano-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCOc1ccc(C#N)c(C(O)C(O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H22N2O5/c1-16(2,3)23-15(21)18-9-13(19)14(20)12-7-11(22-4)6-5-10(12)8-17/h5-7,13-14,19-20H,9H2,1-4H3,(H,18,21)
InChIKeyBHYQDYWBPXSSDD-UHFFFAOYSA-N
XLogP1.49
TPSA111.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885751
tert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832172
tert-butyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832751
tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-5-nitrophenyl)propyl]carbamate
CID 170832834
tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-4-methylphenyl)propyl]carbamate
CID 170832048
tert-butyl N-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885263
tert-butyl N-[3-(2-chloro-5-cyano-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170832083
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid
CID 170832420
2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid
CID 171885455
tert-butyl N-[4-(2-cyano-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884905
tert-butyl N-[4-(4-amino-2-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884824
tert-butyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831671

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-cyano-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-cyano-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate (CID 170832611) is tert-butyl N-[3-(2-cyano-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-cyano-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-cyano-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate is COc1ccc(C#N)c(C(O)C(O)CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-(2-cyano-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is BHYQDYWBPXSSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-16(2,3)23-15(21)18-9-13(19)14(20)12-7-11(22-4)6-5-10(12)8-17/h5-7,13-14,19-20H,9H2,1-4H3,(H,18,21).
What are the key properties of tert-butyl N-[3-(2-cyano-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(2-cyano-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 322.36 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-cyano-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170832611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).