tert-butyl N-[4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl]carbamate

C18H26ClNO6S — CID 130191273

IUPACtert-butyl N-[4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)(C)[C@H]2CCOC2)c1O
InChIInChI=1S/C18H26ClNO6S/c1-17(2,3)26-16(22)20-13-7-6-12(19)15(14(13)21)27(23,24)18(4,5)11-8-9-25-10-11/h6-7,11,21H,8-10H2,1-5H3,(H,20,22)/t11-/m0/s1
InChIKeyBAESCESMWHDTEP-NSHDSACASA-N
MW419.93 g/mol
LogP3.98
Rot. Bonds4

About tert-butyl N-[4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl]carbamate

tert-butyl N-[4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl]carbamate (PubChem CID 130191273) has the molecular formula C18H26ClNO6S and a molecular weight of 419.93 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl]carbamate
PubChem CID130191273
Molecular FormulaC18H26ClNO6S
Molecular Weight419.93 g/mol
Exact Mass419.12
IUPAC Nametert-butyl N-[4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)(C)[C@H]2CCOC2)c1O
InChIInChI=1S/C18H26ClNO6S/c1-17(2,3)26-16(22)20-13-7-6-12(19)15(14(13)21)27(23,24)18(4,5)11-8-9-25-10-11/h6-7,11,21H,8-10H2,1-5H3,(H,20,22)/t11-/m0/s1
InChIKeyBAESCESMWHDTEP-NSHDSACASA-N
XLogP3.98
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl] carbamate
CID 175019994
6-amino-3-chloro-2-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenol
CID 118540888
[4-chloro-2-hydroxy-3-[2-(oxetan-3-yl)propan-2-ylsulfonyl]phenyl] carbamate
CID 175338288
tert-butyl N-(2-chloro-4-hydroxyphenyl)carbamate
CID 54121498
tert-butyl N-(2-tert-butylsulfonyl-3-methylphenyl)carbamate
CID 14267498
1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]urea
CID 123701572
tert-butyl N-[2-(oxan-4-ylmethylamino)phenyl]carbamate
CID 107240362
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid
CID 156860553
tert-butyl N-[2-chloro-4-(chloromethyl)phenyl]carbamate
CID 117236536
tert-butyl N-(3-chloro-2-methanehydrazonoylphenyl)carbamate
CID 168531180
tert-butyl N-[3-chloro-5-(oxan-4-yl)phenyl]carbamate
CID 146627934

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl]carbamate (CID 130191273) is tert-butyl N-[4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)(C)[C@H]2CCOC2)c1O.
What is the InChIKey of tert-butyl N-[4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl]carbamate?
The InChIKey is BAESCESMWHDTEP-NSHDSACASA-N. The full InChI is InChI=1S/C18H26ClNO6S/c1-17(2,3)26-16(22)20-13-7-6-12(19)15(14(13)21)27(23,24)18(4,5)11-8-9-25-10-11/h6-7,11,21H,8-10H2,1-5H3,(H,20,22)/t11-/m0/s1.
What are the key properties of tert-butyl N-[4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl]carbamate?
tert-butyl N-[4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl]carbamate has a molecular weight of 419.93 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl]carbamate is sourced from PubChem (CID 130191273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).