tert-butyl N-[5-(hydroxymethylamino)-5-oxopentyl]carbamate

C11H22N2O4 — CID 91124608

IUPACtert-butyl N-[5-(hydroxymethylamino)-5-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(=O)NCO
InChIInChI=1S/C11H22N2O4/c1-11(2,3)17-10(16)12-7-5-4-6-9(15)13-8-14/h14H,4-8H2,1-3H3,(H,12,16)(H,13,15)
InChIKeyBKGVMFLNFZLOGK-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.75
Rot. Bonds6

About tert-butyl N-[5-(hydroxymethylamino)-5-oxopentyl]carbamate

tert-butyl N-[5-(hydroxymethylamino)-5-oxopentyl]carbamate (PubChem CID 91124608) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is tert-butyl N-[5-(hydroxymethylamino)-5-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(hydroxymethylamino)-5-oxopentyl]carbamate
PubChem CID91124608
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Nametert-butyl N-[5-(hydroxymethylamino)-5-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(=O)NCO
InChIInChI=1S/C11H22N2O4/c1-11(2,3)17-10(16)12-7-5-4-6-9(15)13-8-14/h14H,4-8H2,1-3H3,(H,12,16)(H,13,15)
InChIKeyBKGVMFLNFZLOGK-UHFFFAOYSA-N
XLogP0.75
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-(hydroxymethylamino)-5-oxopentyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
CID 164886523
11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757
3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid
CID 171702836
tert-butyl N-[6-[8-(6-aminohexanoylamino)octylamino]-6-oxohexyl]carbamate
CID 10576339
tert-butyl N-[5-oxo-5-(3-oxopropylamino)pentyl]carbamate
CID 54132798
tert-butyl N-[5-(6-aminohexanoylamino)pentyl]carbamate
CID 18941878
tert-butyl N-[4-(ethylamino)-4-oxobutyl]carbamate
CID 11138962
tert-butyl N-[6-[[6-[[6-[[6-[[18-[(6-amino-6-oxohexyl)amino]-6,12,18-trioxooctadecyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamate
CID 100969493
tert-butyl N-[5-(butanoylamino)pentyl]carbamate
CID 90324113
tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate
CID 175666351

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(hydroxymethylamino)-5-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[5-(hydroxymethylamino)-5-oxopentyl]carbamate (CID 91124608) is tert-butyl N-[5-(hydroxymethylamino)-5-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(hydroxymethylamino)-5-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(hydroxymethylamino)-5-oxopentyl]carbamate is CC(C)(C)OC(=O)NCCCCC(=O)NCO.
What is the InChIKey of tert-butyl N-[5-(hydroxymethylamino)-5-oxopentyl]carbamate?
The InChIKey is BKGVMFLNFZLOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-11(2,3)17-10(16)12-7-5-4-6-9(15)13-8-14/h14H,4-8H2,1-3H3,(H,12,16)(H,13,15).
What are the key properties of tert-butyl N-[5-(hydroxymethylamino)-5-oxopentyl]carbamate?
tert-butyl N-[5-(hydroxymethylamino)-5-oxopentyl]carbamate has a molecular weight of 246.31 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(hydroxymethylamino)-5-oxopentyl]carbamate is sourced from PubChem (CID 91124608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).