tert-butyl (4S,5R)-4-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-5-methylazepane-1-carboxylate

C19H34N4O3 — CID 100622397

IUPACtert-butyl (4S,5R)-4-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-5-methylazepane-1-carboxylate
SMILESCOCCn1cc(CN[C@H]2CCN(C(=O)OC(C)(C)C)CC[C@H]2C)cn1
InChIInChI=1S/C19H34N4O3/c1-15-6-8-22(18(24)26-19(2,3)4)9-7-17(15)20-12-16-13-21-23(14-16)10-11-25-5/h13-15,17,20H,6-12H2,1-5H3/t15-,17+/m1/s1
InChIKeyXTNYCDZMOFXOQL-WBVHZDCISA-N
MW366.51 g/mol
LogP2.65
Rot. Bonds6

About tert-butyl (4S,5R)-4-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-5-methylazepane-1-carboxylate

tert-butyl (4S,5R)-4-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-5-methylazepane-1-carboxylate (PubChem CID 100622397) has the molecular formula C19H34N4O3 and a molecular weight of 366.51 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-5-methylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-5-methylazepane-1-carboxylate
PubChem CID100622397
Molecular FormulaC19H34N4O3
Molecular Weight366.51 g/mol
Exact Mass366.26
IUPAC Nametert-butyl (4S,5R)-4-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-5-methylazepane-1-carboxylate
SMILESCOCCn1cc(CN[C@H]2CCN(C(=O)OC(C)(C)C)CC[C@H]2C)cn1
InChIInChI=1S/C19H34N4O3/c1-15-6-8-22(18(24)26-19(2,3)4)9-7-17(15)20-12-16-13-21-23(14-16)10-11-25-5/h13-15,17,20H,6-12H2,1-5H3/t15-,17+/m1/s1
InChIKeyXTNYCDZMOFXOQL-WBVHZDCISA-N
XLogP2.65
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4S,5R)-4-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-5-methylazepane-1-carboxylate with MolForge

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Related Compounds

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CID 75434801
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tert-butyl 4-[[(1-methylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate
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tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]piperidine-1-carboxylate
CID 121305369
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tert-butyl N-[2-[(1-methylpyrazol-4-yl)methylamino]cyclopentyl]carbamate
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2-methyl-N-[(1-methylpyrazol-4-yl)methyl]cyclobutan-1-amine
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4-cyclopropyl-1-(2-methoxyethyl)pyrazole
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tert-butyl 4-(pyridin-3-ylmethylamino)piperidine-1-carboxylate
CID 2761049
methyl (2R,3R)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxylate
CID 99963832
tert-butyl 4-[[(2-methylcyclohexyl)amino]methyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-5-methylazepane-1-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-5-methylazepane-1-carboxylate (CID 100622397) is tert-butyl (4S,5R)-4-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-5-methylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-5-methylazepane-1-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-5-methylazepane-1-carboxylate is COCCn1cc(CN[C@H]2CCN(C(=O)OC(C)(C)C)CC[C@H]2C)cn1.
What is the InChIKey of tert-butyl (4S,5R)-4-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-5-methylazepane-1-carboxylate?
The InChIKey is XTNYCDZMOFXOQL-WBVHZDCISA-N. The full InChI is InChI=1S/C19H34N4O3/c1-15-6-8-22(18(24)26-19(2,3)4)9-7-17(15)20-12-16-13-21-23(14-16)10-11-25-5/h13-15,17,20H,6-12H2,1-5H3/t15-,17+/m1/s1.
What are the key properties of tert-butyl (4S,5R)-4-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-5-methylazepane-1-carboxylate?
tert-butyl (4S,5R)-4-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-5-methylazepane-1-carboxylate has a molecular weight of 366.51 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-5-methylazepane-1-carboxylate is sourced from PubChem (CID 100622397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).