tert-butyl N-[1-[4-(cyclopropylmethylsulfonyl)phenyl]-2-hydroxyethyl]carbamate

C17H25NO5S — CID 175606416

IUPACtert-butyl N-[1-[4-(cyclopropylmethylsulfonyl)phenyl]-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)c1ccc(S(=O)(=O)CC2CC2)cc1
InChIInChI=1S/C17H25NO5S/c1-17(2,3)23-16(20)18-15(10-19)13-6-8-14(9-7-13)24(21,22)11-12-4-5-12/h6-9,12,15,19H,4-5,10-11H2,1-3H3,(H,18,20)
InChIKeyLXZMBWZSWLXPAV-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.43
Rot. Bonds6

About tert-butyl N-[1-[4-(cyclopropylmethylsulfonyl)phenyl]-2-hydroxyethyl]carbamate

tert-butyl N-[1-[4-(cyclopropylmethylsulfonyl)phenyl]-2-hydroxyethyl]carbamate (PubChem CID 175606416) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(cyclopropylmethylsulfonyl)phenyl]-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(cyclopropylmethylsulfonyl)phenyl]-2-hydroxyethyl]carbamate
PubChem CID175606416
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Nametert-butyl N-[1-[4-(cyclopropylmethylsulfonyl)phenyl]-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)c1ccc(S(=O)(=O)CC2CC2)cc1
InChIInChI=1S/C17H25NO5S/c1-17(2,3)23-16(20)18-15(10-19)13-6-8-14(9-7-13)24(21,22)11-12-4-5-12/h6-9,12,15,19H,4-5,10-11H2,1-3H3,(H,18,20)
InChIKeyLXZMBWZSWLXPAV-UHFFFAOYSA-N
XLogP2.43
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1R)-2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]carbamate
CID 142503477
tert-butyl N-[(1R)-1-(4-ethylsulfonylphenyl)-2-(methoxycarbonylamino)ethyl]carbamate
CID 166058461
tert-butyl N-[(1R)-1-[4-(fluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 135263500
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
CID 124648636
tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane
CID 123744820
tert-butyl N-[(1R,3S)-3-(benzenesulfonylmethyl)cyclopentyl]carbamate
CID 21109996
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoate
CID 7062319
tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate
CID 125041772
tert-butyl N-[(1R)-2-hydroxy-1-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]carbamate
CID 175686655
tert-butyl N-[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]cyclopentyl]carbamate
CID 107862557
tert-butyl N-[(1S)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 101461135
tert-butyl N-[(1R)-1-(4-bromophenyl)-4,5-dihydroxypentyl]carbamate
CID 122432663

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(cyclopropylmethylsulfonyl)phenyl]-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(cyclopropylmethylsulfonyl)phenyl]-2-hydroxyethyl]carbamate (CID 175606416) is tert-butyl N-[1-[4-(cyclopropylmethylsulfonyl)phenyl]-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(cyclopropylmethylsulfonyl)phenyl]-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(cyclopropylmethylsulfonyl)phenyl]-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)NC(CO)c1ccc(S(=O)(=O)CC2CC2)cc1.
What is the InChIKey of tert-butyl N-[1-[4-(cyclopropylmethylsulfonyl)phenyl]-2-hydroxyethyl]carbamate?
The InChIKey is LXZMBWZSWLXPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-17(2,3)23-16(20)18-15(10-19)13-6-8-14(9-7-13)24(21,22)11-12-4-5-12/h6-9,12,15,19H,4-5,10-11H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[1-[4-(cyclopropylmethylsulfonyl)phenyl]-2-hydroxyethyl]carbamate?
tert-butyl N-[1-[4-(cyclopropylmethylsulfonyl)phenyl]-2-hydroxyethyl]carbamate has a molecular weight of 355.46 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(cyclopropylmethylsulfonyl)phenyl]-2-hydroxyethyl]carbamate is sourced from PubChem (CID 175606416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).