benzyl 2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]pyrrole-1-carboxylate

C20H17N5O4 — CID 102178703

IUPACbenzyl 2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]pyrrole-1-carboxylate
SMILESO=C(OCc1ccccc1)n1cccc1[C@H](C[N+](=O)[O-])n1nnc2ccccc21
InChIInChI=1S/C20H17N5O4/c26-20(29-14-15-7-2-1-3-8-15)23-12-6-11-18(23)19(13-24(27)28)25-17-10-5-4-9-16(17)21-22-25/h1-12,19H,13-14H2/t19-/m0/s1
InChIKeyYDFGFDMQTUTZJT-IBGZPJMESA-N
MW391.39 g/mol
LogP3.28
Rot. Bonds6

About benzyl 2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]pyrrole-1-carboxylate

benzyl 2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]pyrrole-1-carboxylate (PubChem CID 102178703) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is benzyl 2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]pyrrole-1-carboxylate
PubChem CID102178703
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Namebenzyl 2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]pyrrole-1-carboxylate
SMILESO=C(OCc1ccccc1)n1cccc1[C@H](C[N+](=O)[O-])n1nnc2ccccc21
InChIInChI=1S/C20H17N5O4/c26-20(29-14-15-7-2-1-3-8-15)23-12-6-11-18(23)19(13-24(27)28)25-17-10-5-4-9-16(17)21-22-25/h1-12,19H,13-14H2/t19-/m0/s1
InChIKeyYDFGFDMQTUTZJT-IBGZPJMESA-N
XLogP3.28
TPSA105.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[1-(benzotriazol-1-yl)-2-nitroethyl]pyrrole-1-carboxylate
CID 11545605
[2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]phenyl] benzoate
CID 102178691
benzyl 2-[aminooxysulfonyl(hydroxy)methyl]pyrrole-1-carboxylate
CID 89372597
benzyl N-[1-[[1-(benzotriazol-1-yl)-3-methylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 5135401
1-(1,2-diphenylethyl)benzotriazole
CID 3713183
benzyl 2-(bromomethyl)pyrrole-1-carboxylate
CID 19421238
1-(2-phenyl-1-pyridin-4-ylethyl)benzotriazole
CID 3540925
benzyl N-[(2R)-2-(benzotriazole-1-carbonylamino)-3-phenylpropanoyl]carbamate
CID 26793026
(3S)-3-(benzotriazol-1-yl)-1-phenylbutan-1-one
CID 139190791
benzyl 2-ethylimidazole-1-carboxylate
CID 23385831
benzyl N-[1-(benzotriazol-1-yl)-2-(2-benzoylanilino)-2-oxoethyl]carbamate
CID 10029167
benzyl 7-nitroindole-1-carboxylate
CID 135396809

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]pyrrole-1-carboxylate?
The IUPAC name of benzyl 2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]pyrrole-1-carboxylate (CID 102178703) is benzyl 2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]pyrrole-1-carboxylate.
What is the SMILES notation for benzyl 2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]pyrrole-1-carboxylate?
The canonical SMILES for benzyl 2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]pyrrole-1-carboxylate is O=C(OCc1ccccc1)n1cccc1[C@H](C[N+](=O)[O-])n1nnc2ccccc21.
What is the InChIKey of benzyl 2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]pyrrole-1-carboxylate?
The InChIKey is YDFGFDMQTUTZJT-IBGZPJMESA-N. The full InChI is InChI=1S/C20H17N5O4/c26-20(29-14-15-7-2-1-3-8-15)23-12-6-11-18(23)19(13-24(27)28)25-17-10-5-4-9-16(17)21-22-25/h1-12,19H,13-14H2/t19-/m0/s1.
What are the key properties of benzyl 2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]pyrrole-1-carboxylate?
benzyl 2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]pyrrole-1-carboxylate has a molecular weight of 391.39 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]pyrrole-1-carboxylate is sourced from PubChem (CID 102178703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).