tert-butyl N-[1-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-3-yl]carbamate

C10H20N4O3 — CID 89317609

IUPACtert-butyl N-[1-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(/C(N)=N/O)C1
InChIInChI=1S/C10H20N4O3/c1-10(2,3)17-9(15)12-7-4-5-14(6-7)8(11)13-16/h7,16H,4-6H2,1-3H3,(H2,11,13)(H,12,15)
InChIKeyBPQHKEZKUBHPBW-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.29
Rot. Bonds1

About tert-butyl N-[1-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 89317609) has the molecular formula C10H20N4O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is tert-butyl N-[1-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID89317609
Molecular FormulaC10H20N4O3
Molecular Weight244.29 g/mol
Exact Mass244.15
IUPAC Nametert-butyl N-[1-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(/C(N)=N/O)C1
InChIInChI=1S/C10H20N4O3/c1-10(2,3)17-9(15)12-7-4-5-14(6-7)8(11)13-16/h7,16H,4-6H2,1-3H3,(H2,11,13)(H,12,15)
InChIKeyBPQHKEZKUBHPBW-UHFFFAOYSA-N
XLogP0.29
TPSA100.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3S)-1-carbamimidoylpyrrolidin-3-yl]carbamate
CID 95187739
tert-butyl N-(1-acetylpyrrolidin-3-yl)carbamate
CID 20716164
tert-butyl N-[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]carbamate
CID 75994018
tert-butyl N-[(3R)-1-(3-chloropropanoyl)pyrrolidin-3-yl]carbamate
CID 170409265
tert-butyl N-[(3R)-1-[2-(methylamino)acetyl]pyrrolidin-3-yl]carbamate
CID 70792371
2-chloroethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 70003507
tert-butyl carbamate;4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 142587784
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 18784768
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
CID 129278997
tert-butyl N-[(3R)-1-tert-butylpyrrolidin-3-yl]carbamate
CID 59986888
tert-butyl N-(1-methanidylpyrrolidin-3-yl)carbamate
CID 59130918
tert-butyl N-[1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate
CID 111730097

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-3-yl]carbamate (CID 89317609) is tert-butyl N-[1-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(/C(N)=N/O)C1.
What is the InChIKey of tert-butyl N-[1-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is BPQHKEZKUBHPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O3/c1-10(2,3)17-9(15)12-7-4-5-14(6-7)8(11)13-16/h7,16H,4-6H2,1-3H3,(H2,11,13)(H,12,15).
What are the key properties of tert-butyl N-[1-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 244.29 g/mol, XLogP of 0.29, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 89317609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).