tert-butyl (2S)-2-[[2-[4-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]methyl]piperidine-1-carboxylate

C20H38N4O4 — CID 95282922

IUPACtert-butyl (2S)-2-[[2-[4-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1CNC(=O)NCCN1CCC(CO)CC1
InChIInChI=1S/C20H38N4O4/c1-20(2,3)28-19(27)24-10-5-4-6-17(24)14-22-18(26)21-9-13-23-11-7-16(15-25)8-12-23/h16-17,25H,4-15H2,1-3H3,(H2,21,22,26)/t17-/m0/s1
InChIKeyRLQTWNQBGMUNSB-KRWDZBQOSA-N
MW398.55 g/mol
LogP1.78
Rot. Bonds6

About tert-butyl (2S)-2-[[2-[4-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]methyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[[2-[4-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]methyl]piperidine-1-carboxylate (PubChem CID 95282922) has the molecular formula C20H38N4O4 and a molecular weight of 398.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[4-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[4-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]methyl]piperidine-1-carboxylate
PubChem CID95282922
Molecular FormulaC20H38N4O4
Molecular Weight398.55 g/mol
Exact Mass398.29
IUPAC Nametert-butyl (2S)-2-[[2-[4-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1CNC(=O)NCCN1CCC(CO)CC1
InChIInChI=1S/C20H38N4O4/c1-20(2,3)28-19(27)24-10-5-4-6-17(24)14-22-18(26)21-9-13-23-11-7-16(15-25)8-12-23/h16-17,25H,4-15H2,1-3H3,(H2,21,22,26)/t17-/m0/s1
InChIKeyRLQTWNQBGMUNSB-KRWDZBQOSA-N
XLogP1.78
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-2-[[2-[4-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[(methylcarbamoylamino)methyl]piperidine-1-carboxylate
CID 47442439
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tert-butyl 2-[(tert-butylamino)methyl]piperidine-1-carboxylate
CID 106632784
tert-butyl 2-[(3-hydroxypropylamino)methyl]piperidine-1-carboxylate
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CID 107246835
tert-butyl (2R)-2-[(methylcarbamothioylamino)methyl]piperidine-1-carboxylate
CID 97006807
tert-butyl 2-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]piperidine-1-carboxylate
CID 71936823
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102
tert-butyl (2R)-2-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 86329026
tert-butyl 2-[[(2-aminoacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66563910
tert-butyl 2-[[(4-fluorophenyl)carbamoylamino]methyl]piperidine-1-carboxylate
CID 23450132

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[4-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[2-[4-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]methyl]piperidine-1-carboxylate (CID 95282922) is tert-butyl (2S)-2-[[2-[4-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[4-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[4-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1CNC(=O)NCCN1CCC(CO)CC1.
What is the InChIKey of tert-butyl (2S)-2-[[2-[4-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]methyl]piperidine-1-carboxylate?
The InChIKey is RLQTWNQBGMUNSB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H38N4O4/c1-20(2,3)28-19(27)24-10-5-4-6-17(24)14-22-18(26)21-9-13-23-11-7-16(15-25)8-12-23/h16-17,25H,4-15H2,1-3H3,(H2,21,22,26)/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[4-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]methyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[[2-[4-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]methyl]piperidine-1-carboxylate has a molecular weight of 398.55 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[4-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 95282922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).