trans-(1R,2R)-2-[acetyl-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]cyclopropane-1-carboxylic acid

C18H30N2O5 — CID 70092649

IUPACtrans-(1R,2R)-2-[acetyl-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]cyclopropane-1-carboxylic acid
SMILESCC(=O)N(CCC1CCN(C(=O)OC(C)(C)C)CC1)[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C18H30N2O5/c1-12(21)20(15-11-14(15)16(22)23)10-7-13-5-8-19(9-6-13)17(24)25-18(2,3)4/h13-15H,5-11H2,1-4H3,(H,22,23)/t14-,15-/m1/s1
InChIKeySEAROVHVFRCTHO-HUUCEWRRSA-N
MW354.45 g/mol
LogP2.35
Rot. Bonds5

About trans-(1R,2R)-2-[acetyl-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[acetyl-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 70092649) has the molecular formula C18H30N2O5 and a molecular weight of 354.45 g/mol. Its IUPAC name is trans-(1R,2R)-2-[acetyl-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[acetyl-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]cyclopropane-1-carboxylic acid
PubChem CID70092649
Molecular FormulaC18H30N2O5
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Nametrans-(1R,2R)-2-[acetyl-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]cyclopropane-1-carboxylic acid
SMILESCC(=O)N(CCC1CCN(C(=O)OC(C)(C)C)CC1)[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C18H30N2O5/c1-12(21)20(15-11-14(15)16(22)23)10-7-13-5-8-19(9-6-13)17(24)25-18(2,3)4/h13-15H,5-11H2,1-4H3,(H,22,23)/t14-,15-/m1/s1
InChIKeySEAROVHVFRCTHO-HUUCEWRRSA-N
XLogP2.35
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-(1R,2R)-2-[acetyl-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 3-[acetyl(propyl)amino]-4-methylpiperidine-1-carboxylate
CID 123539850
tert-butyl 4-[(dipropylamino)methyl]piperidine-1-carboxylate
CID 123464711
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,4-dicarboxylic acid
CID 20599053
tert-butyl 3-[[hydroxy(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 105488235
(3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 156875278
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylpiperidine-4-carboxylic acid
CID 84809403
tert-butyl 4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carboxylate
CID 156856654
tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate
CID 21087276
1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 178154076
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl 4-(2-piperidin-1-ylethyl)piperidine-1-carboxylate
CID 68532182

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[acetyl-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[acetyl-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]cyclopropane-1-carboxylic acid (CID 70092649) is trans-(1R,2R)-2-[acetyl-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[acetyl-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[acetyl-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]cyclopropane-1-carboxylic acid is CC(=O)N(CCC1CCN(C(=O)OC(C)(C)C)CC1)[C@@H]1C[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-[acetyl-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is SEAROVHVFRCTHO-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H30N2O5/c1-12(21)20(15-11-14(15)16(22)23)10-7-13-5-8-19(9-6-13)17(24)25-18(2,3)4/h13-15H,5-11H2,1-4H3,(H,22,23)/t14-,15-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[acetyl-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[acetyl-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 354.45 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[acetyl-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70092649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).