1,1-diethyl-3-[[(2S,4S)-4-fluoro-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]methyl]urea

C16H30FN5O2 — CID 70726560

IUPAC1,1-diethyl-3-[[(2S,4S)-4-fluoro-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]methyl]urea
SMILESCCN(CC)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)N1CCN(C)CC1
InChIInChI=1S/C16H30FN5O2/c1-4-20(5-2)15(23)18-11-14-10-13(17)12-22(14)16(24)21-8-6-19(3)7-9-21/h13-14H,4-12H2,1-3H3,(H,18,23)/t13-,14-/m0/s1
InChIKeyQIXMQDJJRRFVEV-KBPBESRZSA-N
MW343.45 g/mol
LogP0.82
Rot. Bonds4

About 1,1-diethyl-3-[[(2S,4S)-4-fluoro-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]methyl]urea

1,1-diethyl-3-[[(2S,4S)-4-fluoro-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]methyl]urea (PubChem CID 70726560) has the molecular formula C16H30FN5O2 and a molecular weight of 343.45 g/mol. Its IUPAC name is 1,1-diethyl-3-[[(2S,4S)-4-fluoro-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1,1-diethyl-3-[[(2S,4S)-4-fluoro-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]methyl]urea
PubChem CID70726560
Molecular FormulaC16H30FN5O2
Molecular Weight343.45 g/mol
Exact Mass343.24
IUPAC Name1,1-diethyl-3-[[(2S,4S)-4-fluoro-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]methyl]urea
SMILESCCN(CC)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)N1CCN(C)CC1
InChIInChI=1S/C16H30FN5O2/c1-4-20(5-2)15(23)18-11-14-10-13(17)12-22(14)16(24)21-8-6-19(3)7-9-21/h13-14H,4-12H2,1-3H3,(H,18,23)/t13-,14-/m0/s1
InChIKeyQIXMQDJJRRFVEV-KBPBESRZSA-N
XLogP0.82
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[[(2S,4S)-4-fluoro-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]methyl]urea?
The IUPAC name of 1,1-diethyl-3-[[(2S,4S)-4-fluoro-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]methyl]urea (CID 70726560) is 1,1-diethyl-3-[[(2S,4S)-4-fluoro-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]methyl]urea.
What is the SMILES notation for 1,1-diethyl-3-[[(2S,4S)-4-fluoro-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]methyl]urea?
The canonical SMILES for 1,1-diethyl-3-[[(2S,4S)-4-fluoro-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]methyl]urea is CCN(CC)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)N1CCN(C)CC1.
What is the InChIKey of 1,1-diethyl-3-[[(2S,4S)-4-fluoro-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]methyl]urea?
The InChIKey is QIXMQDJJRRFVEV-KBPBESRZSA-N. The full InChI is InChI=1S/C16H30FN5O2/c1-4-20(5-2)15(23)18-11-14-10-13(17)12-22(14)16(24)21-8-6-19(3)7-9-21/h13-14H,4-12H2,1-3H3,(H,18,23)/t13-,14-/m0/s1.
What are the key properties of 1,1-diethyl-3-[[(2S,4S)-4-fluoro-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]methyl]urea?
1,1-diethyl-3-[[(2S,4S)-4-fluoro-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]methyl]urea has a molecular weight of 343.45 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[[(2S,4S)-4-fluoro-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]methyl]urea is sourced from PubChem (CID 70726560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).