tert-butyl N-[[(3R)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pyrrolidin-3-yl]methyl]carbamate

C17H26N4O3 — CID 87734647

IUPACtert-butyl N-[[(3R)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCN(c2ccc(/C(N)=N/O)cc2)C1
InChIInChI=1S/C17H26N4O3/c1-17(2,3)24-16(22)19-10-12-8-9-21(11-12)14-6-4-13(5-7-14)15(18)20-23/h4-7,12,23H,8-11H2,1-3H3,(H2,18,20)(H,19,22)/t12-/m1/s1
InChIKeyNVXLPTRAYYCTLO-GFCCVEGCSA-N
MW334.42 g/mol
LogP2.13
Rot. Bonds4

About tert-butyl N-[[(3R)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(3R)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 87734647) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl N-[[(3R)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID87734647
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Nametert-butyl N-[[(3R)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCN(c2ccc(/C(N)=N/O)cc2)C1
InChIInChI=1S/C17H26N4O3/c1-17(2,3)24-16(22)19-10-12-8-9-21(11-12)14-6-4-13(5-7-14)15(18)20-23/h4-7,12,23H,8-11H2,1-3H3,(H2,18,20)(H,19,22)/t12-/m1/s1
InChIKeyNVXLPTRAYYCTLO-GFCCVEGCSA-N
XLogP2.13
TPSA100.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3R)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pyrrolidin-3-yl]methyl]carbamate (CID 87734647) is tert-butyl N-[[(3R)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3R)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pyrrolidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CCN(c2ccc(/C(N)=N/O)cc2)C1.
What is the InChIKey of tert-butyl N-[[(3R)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is NVXLPTRAYYCTLO-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-17(2,3)24-16(22)19-10-12-8-9-21(11-12)14-6-4-13(5-7-14)15(18)20-23/h4-7,12,23H,8-11H2,1-3H3,(H2,18,20)(H,19,22)/t12-/m1/s1.
What are the key properties of tert-butyl N-[[(3R)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3R)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 334.42 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 87734647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).