tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]carbamate

C18H27N3O5 — CID 110153642

IUPACtert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]carbamate
SMILESCc1cccnc1C(=O)N1C[C@H](O)C[C@@H](NC(=O)OC(C)(C)C)[C@H](O)C1
InChIInChI=1S/C18H27N3O5/c1-11-6-5-7-19-15(11)16(24)21-9-12(22)8-13(14(23)10-21)20-17(25)26-18(2,3)4/h5-7,12-14,22-23H,8-10H2,1-4H3,(H,20,25)/t12-,13-,14-/m1/s1
InChIKeyQRJNYVXCMJCATC-MGPQQGTHSA-N
MW365.43 g/mol
LogP0.85
Rot. Bonds2

About tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]carbamate

tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]carbamate (PubChem CID 110153642) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]carbamate
PubChem CID110153642
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Nametert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]carbamate
SMILESCc1cccnc1C(=O)N1C[C@H](O)C[C@@H](NC(=O)OC(C)(C)C)[C@H](O)C1
InChIInChI=1S/C18H27N3O5/c1-11-6-5-7-19-15(11)16(24)21-9-12(22)8-13(14(23)10-21)20-17(25)26-18(2,3)4/h5-7,12-14,22-23H,8-10H2,1-4H3,(H,20,25)/t12-,13-,14-/m1/s1
InChIKeyQRJNYVXCMJCATC-MGPQQGTHSA-N
XLogP0.85
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]carbamate with MolForge

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Related Compounds

(3-hydroxyazetidin-1-yl)-(3-methyl-2-pyridinyl)methanone
CID 63106422
tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methoxybenzoyl)azepan-4-yl]carbamate
CID 110153358
[(3R)-3-hydroxypyrrolidin-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 66291772
tert-butyl N-[(3R,4R,6R)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,6-dihydroxyazepan-4-yl]carbamate
CID 110153487
5-methyl-1-(3-methylpyridine-2-carbonyl)piperidine-3-carboxylic acid
CID 122117858
3-[(3R,4R)-4-hydroxy-1-(3-methylpyridine-2-carbonyl)pyrrolidin-3-yl]oxybenzoic acid
CID 110146812
tert-butyl N-[(3R,4S)-1-benzyl-4-pyridin-2-ylpyrrolidin-3-yl]carbamate
CID 66693801
[(5S,6S)-6-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methyl-2-pyridinyl)methanone
CID 110156165
tert-butyl N-(4-hydroxy-1-methylpyrrolidin-3-yl)carbamate
CID 122463347
(3-aminopyrrolidin-1-yl)-(3-methyl-2-pyridinyl)methanone;dihydrochloride
CID 119482706
tert-butyl N-[4-hydroxy-2-(2-oxopyrimidin-1-yl)cyclohexyl]carbamate
CID 165491268
(6R)-6-methyl-4-(3-methylpyridine-2-carbonyl)morpholine-2-carboxylic acid
CID 120536159

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]carbamate (CID 110153642) is tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]carbamate is Cc1cccnc1C(=O)N1C[C@H](O)C[C@@H](NC(=O)OC(C)(C)C)[C@H](O)C1.
What is the InChIKey of tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]carbamate?
The InChIKey is QRJNYVXCMJCATC-MGPQQGTHSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-11-6-5-7-19-15(11)16(24)21-9-12(22)8-13(14(23)10-21)20-17(25)26-18(2,3)4/h5-7,12-14,22-23H,8-10H2,1-4H3,(H,20,25)/t12-,13-,14-/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]carbamate?
tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]carbamate has a molecular weight of 365.43 g/mol, XLogP of 0.85, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]carbamate is sourced from PubChem (CID 110153642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).