(2S,5R)-5-(aminomethyl)-N-[2-[(3-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide

C15H20BrN3O3 — CID 120791324

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-[(3-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)NCCNC(=O)c2cccc(Br)c2)O1
InChIInChI=1S/C15H20BrN3O3/c16-11-3-1-2-10(8-11)14(20)18-6-7-19-15(21)13-5-4-12(9-17)22-13/h1-3,8,12-13H,4-7,9,17H2,(H,18,20)(H,19,21)/t12-,13+/m1/s1
InChIKeyKAQUKWAUNNHULI-OLZOCXBDSA-N
MW370.25 g/mol
LogP0.80
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[2-[(3-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[2-[(3-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide (PubChem CID 120791324) has the molecular formula C15H20BrN3O3 and a molecular weight of 370.25 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-[(3-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-[(3-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide
PubChem CID120791324
Molecular FormulaC15H20BrN3O3
Molecular Weight370.25 g/mol
Exact Mass369.07
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-[(3-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)NCCNC(=O)c2cccc(Br)c2)O1
InChIInChI=1S/C15H20BrN3O3/c16-11-3-1-2-10(8-11)14(20)18-6-7-19-15(21)13-5-4-12(9-17)22-13/h1-3,8,12-13H,4-7,9,17H2,(H,18,20)(H,19,21)/t12-,13+/m1/s1
InChIKeyKAQUKWAUNNHULI-OLZOCXBDSA-N
XLogP0.80
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[2-[(4-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride
CID 120789131
N-[2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]ethyl]pyridine-3-carboxamide;dihydrochloride
CID 120798153
(2S,5R)-5-(aminomethyl)-N-[1-(3-bromophenyl)cyclobutyl]oxolane-2-carboxamide
CID 120789412
(2S,5R)-5-(aminomethyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120789465
3-amino-N-[2-[(3-bromobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119765632
3-amino-N-[2-[(3-bromobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119765631
N-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]-3-bromobenzamide
CID 119765634
(2S,5R)-5-(aminomethyl)-N-[(3-carbamoylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120787107
(2S,5R)-5-(aminomethyl)-N-[3-(pyridin-4-ylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 120799454
(2S,5R)-5-(aminomethyl)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120790023
(2S,5R)-5-(aminomethyl)-N-[2-(2-fluorophenyl)ethyl]oxolane-2-carboxamide
CID 120784268
(2S,5R)-5-(aminomethyl)-N-[4-(propylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120788867

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-[(3-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-[(3-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide (CID 120791324) is (2S,5R)-5-(aminomethyl)-N-[2-[(3-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-[(3-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-[(3-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide is NC[C@H]1CC[C@@H](C(=O)NCCNC(=O)c2cccc(Br)c2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-[(3-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide?
The InChIKey is KAQUKWAUNNHULI-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H20BrN3O3/c16-11-3-1-2-10(8-11)14(20)18-6-7-19-15(21)13-5-4-12(9-17)22-13/h1-3,8,12-13H,4-7,9,17H2,(H,18,20)(H,19,21)/t12-,13+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-[(3-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[2-[(3-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide has a molecular weight of 370.25 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[2-[(3-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide is sourced from PubChem (CID 120791324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).