tert-butyl N-[(3R,4R,6R)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,6-dihydroxyazepan-4-yl]carbamate

C18H30N4O5 — CID 110153487

IUPACtert-butyl N-[(3R,4R,6R)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,6-dihydroxyazepan-4-yl]carbamate
SMILESCc1cc(C)n(CC(=O)N2C[C@H](O)C[C@@H](NC(=O)OC(C)(C)C)[C@H](O)C2)n1
InChIInChI=1S/C18H30N4O5/c1-11-6-12(2)22(20-11)10-16(25)21-8-13(23)7-14(15(24)9-21)19-17(26)27-18(3,4)5/h6,13-15,23-24H,7-10H2,1-5H3,(H,19,26)/t13-,14-,15-/m1/s1
InChIKeyCHQWJJARXILHMP-RBSFLKMASA-N
MW382.46 g/mol
LogP0.35
Rot. Bonds3

About tert-butyl N-[(3R,4R,6R)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,6-dihydroxyazepan-4-yl]carbamate

tert-butyl N-[(3R,4R,6R)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,6-dihydroxyazepan-4-yl]carbamate (PubChem CID 110153487) has the molecular formula C18H30N4O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R,6R)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,6-dihydroxyazepan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R,6R)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,6-dihydroxyazepan-4-yl]carbamate
PubChem CID110153487
Molecular FormulaC18H30N4O5
Molecular Weight382.46 g/mol
Exact Mass382.22
IUPAC Nametert-butyl N-[(3R,4R,6R)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,6-dihydroxyazepan-4-yl]carbamate
SMILESCc1cc(C)n(CC(=O)N2C[C@H](O)C[C@@H](NC(=O)OC(C)(C)C)[C@H](O)C2)n1
InChIInChI=1S/C18H30N4O5/c1-11-6-12(2)22(20-11)10-16(25)21-8-13(23)7-14(15(24)9-21)19-17(26)27-18(3,4)5/h6,13-15,23-24H,7-10H2,1-5H3,(H,19,26)/t13-,14-,15-/m1/s1
InChIKeyCHQWJJARXILHMP-RBSFLKMASA-N
XLogP0.35
TPSA116.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]carbamate
CID 110153642
tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methoxybenzoyl)azepan-4-yl]carbamate
CID 110153358
2-(3,5-dimethylpyrazol-1-yl)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62534087
2-(3,5-dimethylpyrazol-1-yl)-1-(3-methylpiperazin-1-yl)ethanone
CID 65418529
1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-N-methylpyrrolidine-3-carboxamide
CID 110246529
N-(cyclopropylmethyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 55028096
tert-butyl N-(4-hydroxy-1-methylpyrrolidin-3-yl)carbamate
CID 122463347
tert-butyl N-[(2R)-1-[[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamate
CID 94494165
tert-butyl N-[(1S,2S,4S)-4-hydroxy-2-methylcyclopentyl]carbamate
CID 141291381
cis-ethyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 153283100
tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]azepan-4-yl]carbamate
CID 129454598
tert-butyl (4R)-3-(3,5-dimethylpyrazol-1-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 126846216

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R,6R)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,6-dihydroxyazepan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R,6R)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,6-dihydroxyazepan-4-yl]carbamate (CID 110153487) is tert-butyl N-[(3R,4R,6R)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,6-dihydroxyazepan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R,6R)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,6-dihydroxyazepan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R,6R)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,6-dihydroxyazepan-4-yl]carbamate is Cc1cc(C)n(CC(=O)N2C[C@H](O)C[C@@H](NC(=O)OC(C)(C)C)[C@H](O)C2)n1.
What is the InChIKey of tert-butyl N-[(3R,4R,6R)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,6-dihydroxyazepan-4-yl]carbamate?
The InChIKey is CHQWJJARXILHMP-RBSFLKMASA-N. The full InChI is InChI=1S/C18H30N4O5/c1-11-6-12(2)22(20-11)10-16(25)21-8-13(23)7-14(15(24)9-21)19-17(26)27-18(3,4)5/h6,13-15,23-24H,7-10H2,1-5H3,(H,19,26)/t13-,14-,15-/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R,6R)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,6-dihydroxyazepan-4-yl]carbamate?
tert-butyl N-[(3R,4R,6R)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,6-dihydroxyazepan-4-yl]carbamate has a molecular weight of 382.46 g/mol, XLogP of 0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R,6R)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,6-dihydroxyazepan-4-yl]carbamate is sourced from PubChem (CID 110153487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).