acetic acid;tert-butyl N-[[1-(piperidin-1-ylmethyl)piperidin-4-yl]methyl]carbamate

C19H37N3O4 — CID 174671121

IUPACacetic acid;tert-butyl N-[[1-(piperidin-1-ylmethyl)piperidin-4-yl]methyl]carbamate
SMILESCC(=O)O.CC(C)(C)OC(=O)NCC1CCN(CN2CCCCC2)CC1
InChIInChI=1S/C17H33N3O2.C2H4O2/c1-17(2,3)22-16(21)18-13-15-7-11-20(12-8-15)14-19-9-5-4-6-10-19;1-2(3)4/h15H,4-14H2,1-3H3,(H,18,21);1H3,(H,3,4)
InChIKeyGPOHGERFHMSFRW-UHFFFAOYSA-N
MW371.52 g/mol
LogP2.76
Rot. Bonds4

About acetic acid;tert-butyl N-[[1-(piperidin-1-ylmethyl)piperidin-4-yl]methyl]carbamate

acetic acid;tert-butyl N-[[1-(piperidin-1-ylmethyl)piperidin-4-yl]methyl]carbamate (PubChem CID 174671121) has the molecular formula C19H37N3O4 and a molecular weight of 371.52 g/mol. Its IUPAC name is acetic acid;tert-butyl N-[[1-(piperidin-1-ylmethyl)piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nameacetic acid;tert-butyl N-[[1-(piperidin-1-ylmethyl)piperidin-4-yl]methyl]carbamate
PubChem CID174671121
Molecular FormulaC19H37N3O4
Molecular Weight371.52 g/mol
Exact Mass371.28
IUPAC Nameacetic acid;tert-butyl N-[[1-(piperidin-1-ylmethyl)piperidin-4-yl]methyl]carbamate
SMILESCC(=O)O.CC(C)(C)OC(=O)NCC1CCN(CN2CCCCC2)CC1
InChIInChI=1S/C17H33N3O2.C2H4O2/c1-17(2,3)22-16(21)18-13-15-7-11-20(12-8-15)14-19-9-5-4-6-10-19;1-2(3)4/h15H,4-14H2,1-3H3,(H,18,21);1H3,(H,3,4)
InChIKeyGPOHGERFHMSFRW-UHFFFAOYSA-N
XLogP2.76
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

acetic acid;tert-butyl N-(cyclohexylmethyl)carbamate
CID 18446943
tert-butyl N-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate
CID 141128397
3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 141269835
2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid
CID 66566396
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl cyclobutanecarboxylate
CID 142779720
tert-butyl N-[(1-ethylsulfanylpiperidin-4-yl)methyl]carbamate
CID 130293559
tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate
CID 70878490
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl cyclopropanecarboxylate
CID 67232140
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[(1-cyclobutylpiperidin-4-yl)methyl]carbamate
CID 53256365
tert-butyl N-[[1-(2-chloroprop-2-enyl)piperidin-4-yl]methyl]carbamate
CID 71967835

Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl N-[[1-(piperidin-1-ylmethyl)piperidin-4-yl]methyl]carbamate?
The IUPAC name of acetic acid;tert-butyl N-[[1-(piperidin-1-ylmethyl)piperidin-4-yl]methyl]carbamate (CID 174671121) is acetic acid;tert-butyl N-[[1-(piperidin-1-ylmethyl)piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for acetic acid;tert-butyl N-[[1-(piperidin-1-ylmethyl)piperidin-4-yl]methyl]carbamate?
The canonical SMILES for acetic acid;tert-butyl N-[[1-(piperidin-1-ylmethyl)piperidin-4-yl]methyl]carbamate is CC(=O)O.CC(C)(C)OC(=O)NCC1CCN(CN2CCCCC2)CC1.
What is the InChIKey of acetic acid;tert-butyl N-[[1-(piperidin-1-ylmethyl)piperidin-4-yl]methyl]carbamate?
The InChIKey is GPOHGERFHMSFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2.C2H4O2/c1-17(2,3)22-16(21)18-13-15-7-11-20(12-8-15)14-19-9-5-4-6-10-19;1-2(3)4/h15H,4-14H2,1-3H3,(H,18,21);1H3,(H,3,4).
What are the key properties of acetic acid;tert-butyl N-[[1-(piperidin-1-ylmethyl)piperidin-4-yl]methyl]carbamate?
acetic acid;tert-butyl N-[[1-(piperidin-1-ylmethyl)piperidin-4-yl]methyl]carbamate has a molecular weight of 371.52 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tert-butyl N-[[1-(piperidin-1-ylmethyl)piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 174671121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).