methyl 4-(cyclopropylmethylamino)-1-propan-2-ylazepane-4-carboxylate

C15H28N2O2 — CID 65076110

IUPACmethyl 4-(cyclopropylmethylamino)-1-propan-2-ylazepane-4-carboxylate
SMILESCOC(=O)C1(NCC2CC2)CCCN(C(C)C)CC1
InChIInChI=1S/C15H28N2O2/c1-12(2)17-9-4-7-15(8-10-17,14(18)19-3)16-11-13-5-6-13/h12-13,16H,4-11H2,1-3H3
InChIKeyJZGBZJWTNRAWOJ-UHFFFAOYSA-N
MW268.40 g/mol
LogP1.79
Rot. Bonds5

About methyl 4-(cyclopropylmethylamino)-1-propan-2-ylazepane-4-carboxylate

methyl 4-(cyclopropylmethylamino)-1-propan-2-ylazepane-4-carboxylate (PubChem CID 65076110) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is methyl 4-(cyclopropylmethylamino)-1-propan-2-ylazepane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(cyclopropylmethylamino)-1-propan-2-ylazepane-4-carboxylate
PubChem CID65076110
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Namemethyl 4-(cyclopropylmethylamino)-1-propan-2-ylazepane-4-carboxylate
SMILESCOC(=O)C1(NCC2CC2)CCCN(C(C)C)CC1
InChIInChI=1S/C15H28N2O2/c1-12(2)17-9-4-7-15(8-10-17,14(18)19-3)16-11-13-5-6-13/h12-13,16H,4-11H2,1-3H3
InChIKeyJZGBZJWTNRAWOJ-UHFFFAOYSA-N
XLogP1.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-azidopropylamino)-1-propan-2-ylazepane-4-carboxylate
CID 66189522
methyl 4-(cyclopropylamino)-1-propan-2-ylpiperidine-4-carboxylate
CID 60797308
methyl 4-(cyclohexylamino)-1-propan-2-ylpiperidine-4-carboxylate
CID 60999032
methyl 4-(cyclopropylmethylamino)-1-propylpiperidine-4-carboxylate
CID 54894020
methyl 4-(2-azidoethylamino)-1-propan-2-ylpiperidine-4-carboxylate
CID 66191601
methyl 1-propan-2-yl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate
CID 62353674
4-(cyclohexylamino)-1-propan-2-ylazepane-4-carboxamide
CID 65075797
4-(butan-2-ylamino)-1-propan-2-ylazepane-4-carboxamide
CID 65076096
4-(cyclopentylamino)-1-propan-2-ylazepane-4-carboxylic acid
CID 65076211
4-(aminomethyl)-N-(cyclopropylmethyl)-1-propan-2-ylpiperidin-4-amine
CID 65384386
methyl 1-(oxolan-2-ylmethylamino)cyclobutane-1-carboxylate
CID 62389460
methyl 1-ethyl-4-(2-methylpropylamino)azepane-4-carboxylate
CID 65075907

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyclopropylmethylamino)-1-propan-2-ylazepane-4-carboxylate?
The IUPAC name of methyl 4-(cyclopropylmethylamino)-1-propan-2-ylazepane-4-carboxylate (CID 65076110) is methyl 4-(cyclopropylmethylamino)-1-propan-2-ylazepane-4-carboxylate.
What is the SMILES notation for methyl 4-(cyclopropylmethylamino)-1-propan-2-ylazepane-4-carboxylate?
The canonical SMILES for methyl 4-(cyclopropylmethylamino)-1-propan-2-ylazepane-4-carboxylate is COC(=O)C1(NCC2CC2)CCCN(C(C)C)CC1.
What is the InChIKey of methyl 4-(cyclopropylmethylamino)-1-propan-2-ylazepane-4-carboxylate?
The InChIKey is JZGBZJWTNRAWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-12(2)17-9-4-7-15(8-10-17,14(18)19-3)16-11-13-5-6-13/h12-13,16H,4-11H2,1-3H3.
What are the key properties of methyl 4-(cyclopropylmethylamino)-1-propan-2-ylazepane-4-carboxylate?
methyl 4-(cyclopropylmethylamino)-1-propan-2-ylazepane-4-carboxylate has a molecular weight of 268.40 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyclopropylmethylamino)-1-propan-2-ylazepane-4-carboxylate is sourced from PubChem (CID 65076110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).