tert-butyl N-[(6S)-7-(1,3-benzoxazol-2-yl)-7-hydroxy-6-methylheptyl]carbamate

C20H30N2O4 — CID 143584796

IUPACtert-butyl N-[(6S)-7-(1,3-benzoxazol-2-yl)-7-hydroxy-6-methylheptyl]carbamate
SMILESC[C@@H](CCCCCNC(=O)OC(C)(C)C)C(O)c1nc2ccccc2o1
InChIInChI=1S/C20H30N2O4/c1-14(10-6-5-9-13-21-19(24)26-20(2,3)4)17(23)18-22-15-11-7-8-12-16(15)25-18/h7-8,11-12,14,17,23H,5-6,9-10,13H2,1-4H3,(H,21,24)/t14-,17?/m0/s1
InChIKeyCUGRWUOYKDUAGN-MBIQTGHCSA-N
MW362.47 g/mol
LogP4.58
Rot. Bonds8

About tert-butyl N-[(6S)-7-(1,3-benzoxazol-2-yl)-7-hydroxy-6-methylheptyl]carbamate

tert-butyl N-[(6S)-7-(1,3-benzoxazol-2-yl)-7-hydroxy-6-methylheptyl]carbamate (PubChem CID 143584796) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is tert-butyl N-[(6S)-7-(1,3-benzoxazol-2-yl)-7-hydroxy-6-methylheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6S)-7-(1,3-benzoxazol-2-yl)-7-hydroxy-6-methylheptyl]carbamate
PubChem CID143584796
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Nametert-butyl N-[(6S)-7-(1,3-benzoxazol-2-yl)-7-hydroxy-6-methylheptyl]carbamate
SMILESC[C@@H](CCCCCNC(=O)OC(C)(C)C)C(O)c1nc2ccccc2o1
InChIInChI=1S/C20H30N2O4/c1-14(10-6-5-9-13-21-19(24)26-20(2,3)4)17(23)18-22-15-11-7-8-12-16(15)25-18/h7-8,11-12,14,17,23H,5-6,9-10,13H2,1-4H3,(H,21,24)/t14-,17?/m0/s1
InChIKeyCUGRWUOYKDUAGN-MBIQTGHCSA-N
XLogP4.58
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamate
CID 129383705
tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]-7-oxoheptyl]carbamate
CID 58351800
tert-butyl N-[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]carbamate
CID 58473861
benzyl N-[(E,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-en-2-yl]carbamate
CID 59013295
[(1S)-1-(1,3-benzoxazol-2-yl)ethyl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 99793916
tert-butyl N-[N'-[[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 58473937
tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxyhexyl]carbamate
CID 59013314
tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylheptanoate
CID 54507168
tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
CID 11291507
8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-yloctanoic acid
CID 90182349

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6S)-7-(1,3-benzoxazol-2-yl)-7-hydroxy-6-methylheptyl]carbamate?
The IUPAC name of tert-butyl N-[(6S)-7-(1,3-benzoxazol-2-yl)-7-hydroxy-6-methylheptyl]carbamate (CID 143584796) is tert-butyl N-[(6S)-7-(1,3-benzoxazol-2-yl)-7-hydroxy-6-methylheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[(6S)-7-(1,3-benzoxazol-2-yl)-7-hydroxy-6-methylheptyl]carbamate?
The canonical SMILES for tert-butyl N-[(6S)-7-(1,3-benzoxazol-2-yl)-7-hydroxy-6-methylheptyl]carbamate is C[C@@H](CCCCCNC(=O)OC(C)(C)C)C(O)c1nc2ccccc2o1.
What is the InChIKey of tert-butyl N-[(6S)-7-(1,3-benzoxazol-2-yl)-7-hydroxy-6-methylheptyl]carbamate?
The InChIKey is CUGRWUOYKDUAGN-MBIQTGHCSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-14(10-6-5-9-13-21-19(24)26-20(2,3)4)17(23)18-22-15-11-7-8-12-16(15)25-18/h7-8,11-12,14,17,23H,5-6,9-10,13H2,1-4H3,(H,21,24)/t14-,17?/m0/s1.
What are the key properties of tert-butyl N-[(6S)-7-(1,3-benzoxazol-2-yl)-7-hydroxy-6-methylheptyl]carbamate?
tert-butyl N-[(6S)-7-(1,3-benzoxazol-2-yl)-7-hydroxy-6-methylheptyl]carbamate has a molecular weight of 362.47 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6S)-7-(1,3-benzoxazol-2-yl)-7-hydroxy-6-methylheptyl]carbamate is sourced from PubChem (CID 143584796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).