N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-4-chloro-1H-pyrrole-2-carboxamide

C12H16ClN3O4 — CID 91763106

IUPACN-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-4-chloro-1H-pyrrole-2-carboxamide
SMILESNC(=O)CO[C@H]1CCOC[C@H]1NC(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C12H16ClN3O4/c13-7-3-8(15-4-7)12(18)16-9-5-19-2-1-10(9)20-6-11(14)17/h3-4,9-10,15H,1-2,5-6H2,(H2,14,17)(H,16,18)/t9-,10+/m1/s1
InChIKeyFJNWVUGKJISXEP-ZJUUUORDSA-N
MW301.73 g/mol
LogP0.06
Rot. Bonds5

About N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-4-chloro-1H-pyrrole-2-carboxamide

N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-4-chloro-1H-pyrrole-2-carboxamide (PubChem CID 91763106) has the molecular formula C12H16ClN3O4 and a molecular weight of 301.73 g/mol. Its IUPAC name is N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-4-chloro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-4-chloro-1H-pyrrole-2-carboxamide
PubChem CID91763106
Molecular FormulaC12H16ClN3O4
Molecular Weight301.73 g/mol
Exact Mass301.08
IUPAC NameN-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-4-chloro-1H-pyrrole-2-carboxamide
SMILESNC(=O)CO[C@H]1CCOC[C@H]1NC(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C12H16ClN3O4/c13-7-3-8(15-4-7)12(18)16-9-5-19-2-1-10(9)20-6-11(14)17/h3-4,9-10,15H,1-2,5-6H2,(H2,14,17)(H,16,18)/t9-,10+/m1/s1
InChIKeyFJNWVUGKJISXEP-ZJUUUORDSA-N
XLogP0.06
TPSA106.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-4-chloro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-4-chloro-1H-pyrrole-2-carboxamide (CID 91763106) is N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-4-chloro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-4-chloro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-4-chloro-1H-pyrrole-2-carboxamide is NC(=O)CO[C@H]1CCOC[C@H]1NC(=O)c1cc(Cl)c[nH]1.
What is the InChIKey of N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-4-chloro-1H-pyrrole-2-carboxamide?
The InChIKey is FJNWVUGKJISXEP-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H16ClN3O4/c13-7-3-8(15-4-7)12(18)16-9-5-19-2-1-10(9)20-6-11(14)17/h3-4,9-10,15H,1-2,5-6H2,(H2,14,17)(H,16,18)/t9-,10+/m1/s1.
What are the key properties of N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-4-chloro-1H-pyrrole-2-carboxamide?
N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-4-chloro-1H-pyrrole-2-carboxamide has a molecular weight of 301.73 g/mol, XLogP of 0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-4-chloro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 91763106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).