benzyl (NZ)-N-[amino-[3-(hydroxymethyl)pyrrolidin-1-yl]methylidene]carbamate

C14H19N3O3 — CID 22257601

IUPACbenzyl (NZ)-N-[amino-[3-(hydroxymethyl)pyrrolidin-1-yl]methylidene]carbamate
SMILESN/C(=N/C(=O)OCc1ccccc1)N1CCC(CO)C1
InChIInChI=1S/C14H19N3O3/c15-13(17-7-6-12(8-17)9-18)16-14(19)20-10-11-4-2-1-3-5-11/h1-5,12,18H,6-10H2,(H2,15,16,19)
InChIKeyWNYDFVKRTSLYIJ-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.95
Rot. Bonds3

About benzyl (NZ)-N-[amino-[3-(hydroxymethyl)pyrrolidin-1-yl]methylidene]carbamate

benzyl (NZ)-N-[amino-[3-(hydroxymethyl)pyrrolidin-1-yl]methylidene]carbamate (PubChem CID 22257601) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is benzyl (NZ)-N-[amino-[3-(hydroxymethyl)pyrrolidin-1-yl]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl (NZ)-N-[amino-[3-(hydroxymethyl)pyrrolidin-1-yl]methylidene]carbamate
PubChem CID22257601
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Namebenzyl (NZ)-N-[amino-[3-(hydroxymethyl)pyrrolidin-1-yl]methylidene]carbamate
SMILESN/C(=N/C(=O)OCc1ccccc1)N1CCC(CO)C1
InChIInChI=1S/C14H19N3O3/c15-13(17-7-6-12(8-17)9-18)16-14(19)20-10-11-4-2-1-3-5-11/h1-5,12,18H,6-10H2,(H2,15,16,19)
InChIKeyWNYDFVKRTSLYIJ-UHFFFAOYSA-N
XLogP0.95
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl (NE)-N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate
CID 11130036
benzyl N-[amino-[4-(aminomethyl)piperazin-1-yl]methylidene]carbamate
CID 174446880
3-(hydroxymethyl)-N-[4-(phenylmethoxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 111475189
3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide
CID 130818239
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
CID 86749923
benzyl 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate
CID 142526870
2-benzyl-N'-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanimidamide
CID 115966006
(2S)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 104984754
benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71646510
benzyl N-[4-(hydroxymethyl)piperidin-1-yl]carbamate
CID 70001359
2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid
CID 54000944

Frequently Asked Questions

What is the IUPAC name of benzyl (NZ)-N-[amino-[3-(hydroxymethyl)pyrrolidin-1-yl]methylidene]carbamate?
The IUPAC name of benzyl (NZ)-N-[amino-[3-(hydroxymethyl)pyrrolidin-1-yl]methylidene]carbamate (CID 22257601) is benzyl (NZ)-N-[amino-[3-(hydroxymethyl)pyrrolidin-1-yl]methylidene]carbamate.
What is the SMILES notation for benzyl (NZ)-N-[amino-[3-(hydroxymethyl)pyrrolidin-1-yl]methylidene]carbamate?
The canonical SMILES for benzyl (NZ)-N-[amino-[3-(hydroxymethyl)pyrrolidin-1-yl]methylidene]carbamate is N/C(=N/C(=O)OCc1ccccc1)N1CCC(CO)C1.
What is the InChIKey of benzyl (NZ)-N-[amino-[3-(hydroxymethyl)pyrrolidin-1-yl]methylidene]carbamate?
The InChIKey is WNYDFVKRTSLYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c15-13(17-7-6-12(8-17)9-18)16-14(19)20-10-11-4-2-1-3-5-11/h1-5,12,18H,6-10H2,(H2,15,16,19).
What are the key properties of benzyl (NZ)-N-[amino-[3-(hydroxymethyl)pyrrolidin-1-yl]methylidene]carbamate?
benzyl (NZ)-N-[amino-[3-(hydroxymethyl)pyrrolidin-1-yl]methylidene]carbamate has a molecular weight of 277.32 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NZ)-N-[amino-[3-(hydroxymethyl)pyrrolidin-1-yl]methylidene]carbamate is sourced from PubChem (CID 22257601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).