ethyl N-[(2R)-3-methyl-1-oxo-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-2-yl]carbamate

C18H33N3O3 — CID 95977915

IUPACethyl N-[(2R)-3-methyl-1-oxo-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-2-yl]carbamate
SMILESCCOC(=O)N[C@@H](C(=O)N1CCC(CN2CCCC2)CC1)C(C)C
InChIInChI=1S/C18H33N3O3/c1-4-24-18(23)19-16(14(2)3)17(22)21-11-7-15(8-12-21)13-20-9-5-6-10-20/h14-16H,4-13H2,1-3H3,(H,19,23)/t16-/m1/s1
InChIKeySTFHBYFEXJEICL-MRXNPFEDSA-N
MW339.48 g/mol
LogP2.09
Rot. Bonds6

About ethyl N-[(2R)-3-methyl-1-oxo-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-2-yl]carbamate

ethyl N-[(2R)-3-methyl-1-oxo-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-2-yl]carbamate (PubChem CID 95977915) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is ethyl N-[(2R)-3-methyl-1-oxo-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2R)-3-methyl-1-oxo-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-2-yl]carbamate
PubChem CID95977915
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC Nameethyl N-[(2R)-3-methyl-1-oxo-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-2-yl]carbamate
SMILESCCOC(=O)N[C@@H](C(=O)N1CCC(CN2CCCC2)CC1)C(C)C
InChIInChI=1S/C18H33N3O3/c1-4-24-18(23)19-16(14(2)3)17(22)21-11-7-15(8-12-21)13-20-9-5-6-10-20/h14-16H,4-13H2,1-3H3,(H,19,23)/t16-/m1/s1
InChIKeySTFHBYFEXJEICL-MRXNPFEDSA-N
XLogP2.09
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl N-[(2R)-3-methyl-1-oxo-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-2-yl]carbamate with MolForge

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Related Compounds

2-amino-3-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119851877
3-amino-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 62668546
3-(ethylamino)-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 62854000
2-methyl-3-(methylamino)-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 79201986
methyl N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamate
CID 58449518
2-methyl-3-(methylamino)-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119851917
ethyl N-[1-[4-(diethylsulfamoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55644485
ethyl 2-[[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]amino]acetate
CID 20907546
ethyl (3R)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-3-carboxylate
CID 81426190
ethyl N-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 55648114
ethyl N-[1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46426648
N-[1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55979631

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2R)-3-methyl-1-oxo-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of ethyl N-[(2R)-3-methyl-1-oxo-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-2-yl]carbamate (CID 95977915) is ethyl N-[(2R)-3-methyl-1-oxo-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(2R)-3-methyl-1-oxo-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for ethyl N-[(2R)-3-methyl-1-oxo-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-2-yl]carbamate is CCOC(=O)N[C@@H](C(=O)N1CCC(CN2CCCC2)CC1)C(C)C.
What is the InChIKey of ethyl N-[(2R)-3-methyl-1-oxo-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-2-yl]carbamate?
The InChIKey is STFHBYFEXJEICL-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H33N3O3/c1-4-24-18(23)19-16(14(2)3)17(22)21-11-7-15(8-12-21)13-20-9-5-6-10-20/h14-16H,4-13H2,1-3H3,(H,19,23)/t16-/m1/s1.
What are the key properties of ethyl N-[(2R)-3-methyl-1-oxo-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-2-yl]carbamate?
ethyl N-[(2R)-3-methyl-1-oxo-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-2-yl]carbamate has a molecular weight of 339.48 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2R)-3-methyl-1-oxo-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 95977915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).