methyl 1-[[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate

C19H26N2O3 — CID 124845729

IUPACmethyl 1-[[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)N[C@@H]2CCN(Cc3ccccc3)C[C@H]2C)CC1
InChIInChI=1S/C19H26N2O3/c1-14-12-21(13-15-6-4-3-5-7-15)11-8-16(14)20-17(22)19(9-10-19)18(23)24-2/h3-7,14,16H,8-13H2,1-2H3,(H,20,22)/t14-,16-/m1/s1
InChIKeySBTARYSLYMIFJV-GDBMZVCRSA-N
MW330.43 g/mol
LogP1.97
Rot. Bonds5

About methyl 1-[[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate

methyl 1-[[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate (PubChem CID 124845729) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is methyl 1-[[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate
PubChem CID124845729
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Namemethyl 1-[[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)N[C@@H]2CCN(Cc3ccccc3)C[C@H]2C)CC1
InChIInChI=1S/C19H26N2O3/c1-14-12-21(13-15-6-4-3-5-7-15)11-8-16(14)20-17(22)19(9-10-19)18(23)24-2/h3-7,14,16H,8-13H2,1-2H3,(H,20,22)/t14-,16-/m1/s1
InChIKeySBTARYSLYMIFJV-GDBMZVCRSA-N
XLogP1.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(3S,4R)-1-benzyl-3-methylpiperidin-4-yl]-3-methoxypropanamide
CID 98773554
tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate
CID 69019941
N-(1-benzyl-3-methylpiperidin-4-yl)furan-2-carboxamide
CID 136512736
methyl N-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamate;hydrochloride
CID 56832345
[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid
CID 137369868
1-(1-benzyl-3-methylpiperidin-4-yl)-3-(1-hydroxybutan-2-yl)urea
CID 111795636
[(3R,4R)-1-benzyl-3-methoxypiperidin-4-yl]carbamic acid
CID 68520665
N-[(3S,4R)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 167098946
N-[3-[[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]amino]phenyl]acetamide
CID 68964157
N-(1-benzyl-3-methylpiperidin-4-yl)pyridin-2-amine
CID 130893109
N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide
CID 131228607
methyl (3S,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 54043157

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate (CID 124845729) is methyl 1-[[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate is COC(=O)C1(C(=O)N[C@@H]2CCN(Cc3ccccc3)C[C@H]2C)CC1.
What is the InChIKey of methyl 1-[[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate?
The InChIKey is SBTARYSLYMIFJV-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-14-12-21(13-15-6-4-3-5-7-15)11-8-16(14)20-17(22)19(9-10-19)18(23)24-2/h3-7,14,16H,8-13H2,1-2H3,(H,20,22)/t14-,16-/m1/s1.
What are the key properties of methyl 1-[[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate?
methyl 1-[[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 124845729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).